Molecule SMILES: [NH3+]C1CC1(O)CC([O-])=O
Rotational constants A, B, C (GHz): 2.89651, 1.06579, 1.01234
Dipole moment mu (Debye): 5.7531
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1250.3902
Zero-point vibrational energy (Hartree): 0.147571
Internal energy at 0 K (Hartree): -476.241359
Internal energy at 298.15 K (Hartree): -476.232542
Enthalpy at 298.15 K (Hartree): -476.231598
Free energy at 298.15 K (Hartree): -476.275228
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1711.4956569961
Atomization energy at 298.15 K (kcal/mol): -1721.9599970801
Atomization enthalpy at 298.15 K (kcal/mol): -1732.0359090931
Atomization free energy at 298.15 K (kcal/mol): -1589.3591877631