Molecule SMILES: O=C1CC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.57721, 1.70516, 1.23567
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1010.7382
Zero-point vibrational energy (Hartree): 0.137109
Internal energy at 0 K (Hartree): -421.863336
Internal energy at 298.15 K (Hartree): -421.856003
Enthalpy at 298.15 K (Hartree): -421.855059
Free energy at 298.15 K (Hartree): -421.895571
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1759.9054663101
Atomization energy at 298.15 K (kcal/mol): -1770.413732024
Atomization enthalpy at 298.15 K (kcal/mol): -1779.896648032
Atomization free energy at 298.15 K (kcal/mol): -1643.9932588481