Molecule SMILES: CC1C(CO)C(C)C1=O
Rotational constants A, B, C (GHz): 2.05557, 1.44759, 0.98048
Dipole moment mu (Debye): 2.6419
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1268.9982
Zero-point vibrational energy (Hartree): 0.18016
Internal energy at 0 K (Hartree): -424.235288
Internal energy at 298.15 K (Hartree): -424.224997
Enthalpy at 298.15 K (Hartree): -424.224053
Free energy at 298.15 K (Hartree): -424.270588
Heat capacity at 298.15 K (cal/mol K): 37.16
Atomization energy at 0 K (kcal/mol): -1992.6234540501
Atomization energy at 298.15 K (kcal/mol): -2004.829759118
Atomization enthalpy at 298.15 K (kcal/mol): -2016.6846591461
Atomization free energy at 298.15 K (kcal/mol): -1851.892638129