Molecule SMILES: OC1C2CCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.60872, 1.5748, 1.34501
Dipole moment mu (Debye): 1.2019
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1001.1492
Zero-point vibrational energy (Hartree): 0.135349
Internal energy at 0 K (Hartree): -458.947175
Internal energy at 298.15 K (Hartree): -458.939109
Enthalpy at 298.15 K (Hartree): -458.938165
Free energy at 298.15 K (Hartree): -458.980124
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1675.8393405981
Atomization energy at 298.15 K (kcal/mol): -1685.8870147061
Atomization enthalpy at 298.15 K (kcal/mol): -1695.369930714
Atomization free energy at 298.15 K (kcal/mol): -1560.11915089