Molecule SMILES: O=C1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.4776, 2.05109, 1.45585
Dipole moment mu (Debye): 2.7406
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 825.3072
Zero-point vibrational energy (Hartree): 0.107606
Internal energy at 0 K (Hartree): -382.578612
Internal energy at 298.15 K (Hartree): -382.572146
Enthalpy at 298.15 K (Hartree): -382.571202
Free energy at 298.15 K (Hartree): -382.609329
Heat capacity at 298.15 K (cal/mol K): 24.893
Atomization energy at 0 K (kcal/mol): -1485.4292646561
Atomization energy at 298.15 K (kcal/mol): -1493.815294932
Atomization enthalpy at 298.15 K (kcal/mol): -1501.519850434
Atomization free energy at 298.15 K (kcal/mol): -1391.0625787091