Molecule SMILES: [NH3+]CC1CC1(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.38459, 1.0049, 0.89193
Dipole moment mu (Debye): 17.7162
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.126
Electronic spatial extent r2 (Bohr^2): 1320.0712
Zero-point vibrational energy (Hartree): 0.146987
Internal energy at 0 K (Hartree): -476.168097
Internal energy at 298.15 K (Hartree): -476.158913
Enthalpy at 298.15 K (Hartree): -476.157969
Free energy at 298.15 K (Hartree): -476.202488
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1665.5230926381
Atomization energy at 298.15 K (kcal/mol): -1675.757136919
Atomization enthalpy at 298.15 K (kcal/mol): -1685.8330489321
Atomization free energy at 298.15 K (kcal/mol): -1543.7141831031