Molecule SMILES: CC1C2C(=O)C1C21CO1
Rotational constants A, B, C (GHz): 2.86419, 1.51717, 1.15122
Dipole moment mu (Debye): 4.1975
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1077.7044
Zero-point vibrational energy (Hartree): 0.134749
Internal energy at 0 K (Hartree): -421.764393
Internal energy at 298.15 K (Hartree): -421.756582
Enthalpy at 298.15 K (Hartree): -421.755637
Free energy at 298.15 K (Hartree): -421.79649
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1697.8178433231
Atomization energy at 298.15 K (kcal/mol): -1708.026159735
Atomization enthalpy at 298.15 K (kcal/mol): -1717.508448234
Atomization free energy at 298.15 K (kcal/mol): -1581.819039619