Molecule SMILES: COCC1(C)CC1C=O
Rotational constants A, B, C (GHz): 2.63307, 0.90923, 0.77648
Dipole moment mu (Debye): 2.8583
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1546.0098
Zero-point vibrational energy (Hartree): 0.179369
Internal energy at 0 K (Hartree): -424.216145
Internal energy at 298.15 K (Hartree): -424.205735
Enthalpy at 298.15 K (Hartree): -424.204791
Free energy at 298.15 K (Hartree): -424.252123
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1980.6110492631
Atomization energy at 298.15 K (kcal/mol): -1992.7426807601
Atomization enthalpy at 298.15 K (kcal/mol): -2004.597580788
Atomization free energy at 298.15 K (kcal/mol): -1840.3056844441