Molecule SMILES: COCC1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.4555, 1.1895, 0.90017
Dipole moment mu (Debye): 2.5071
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1361.8433
Zero-point vibrational energy (Hartree): 0.180207
Internal energy at 0 K (Hartree): -424.223762
Internal energy at 298.15 K (Hartree): -424.21373
Enthalpy at 298.15 K (Hartree): -424.212785
Free energy at 298.15 K (Hartree): -424.259452
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1985.3907853161
Atomization energy at 298.15 K (kcal/mol): -1997.759615215
Atomization enthalpy at 298.15 K (kcal/mol): -2009.613887734
Atomization free energy at 298.15 K (kcal/mol): -1844.9046979051