Molecule SMILES: COCC1C(C)C1C=O
Rotational constants A, B, C (GHz): 1.91648, 1.1818, 0.86601
Dipole moment mu (Debye): 4.0696
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1439.7826
Zero-point vibrational energy (Hartree): 0.180062
Internal energy at 0 K (Hartree): -424.210622
Internal energy at 298.15 K (Hartree): -424.200285
Enthalpy at 298.15 K (Hartree): -424.199341
Free energy at 298.15 K (Hartree): -424.246765
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1977.1453170561
Atomization energy at 298.15 K (kcal/mol): -1989.3227567101
Atomization enthalpy at 298.15 K (kcal/mol): -2001.177656738
Atomization free energy at 298.15 K (kcal/mol): -1836.9434912221