Molecule SMILES: O=C1C2CC1C(=O)CO2
Rotational constants A, B, C (GHz): 2.47369, 1.72292, 1.42236
Dipole moment mu (Debye): 3.1664
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 942.9677
Zero-point vibrational energy (Hartree): 0.112649
Internal energy at 0 K (Hartree): -457.770165
Internal energy at 298.15 K (Hartree): -457.762874
Enthalpy at 298.15 K (Hartree): -457.761929
Free energy at 298.15 K (Hartree): -457.802339
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1565.1065924221
Atomization energy at 298.15 K (kcal/mol): -1573.863480517
Atomization enthalpy at 298.15 K (kcal/mol): -1582.159777006
Atomization free energy at 298.15 K (kcal/mol): -1462.271045011