Molecule SMILES: CC1OCC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.42712, 1.35972, 1.19062
Dipole moment mu (Debye): 4.6755
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1122.4364
Zero-point vibrational energy (Hartree): 0.147051
Internal energy at 0 K (Hartree): -476.235566
Internal energy at 298.15 K (Hartree): -476.22644
Enthalpy at 298.15 K (Hartree): -476.225496
Free energy at 298.15 K (Hartree): -476.270029
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1707.8604973591
Atomization energy at 298.15 K (kcal/mol): -1718.1309371621
Atomization enthalpy at 298.15 K (kcal/mol): -1728.206849175
Atomization free energy at 298.15 K (kcal/mol): -1586.0967684721