Molecule SMILES: CC1COCCC1C=O
Rotational constants A, B, C (GHz): 2.30272, 1.42816, 1.04569
Dipole moment mu (Debye): 1.4821
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1207.1333
Zero-point vibrational energy (Hartree): 0.182586
Internal energy at 0 K (Hartree): -424.244322
Internal energy at 298.15 K (Hartree): -424.235209
Enthalpy at 298.15 K (Hartree): -424.234265
Free energy at 298.15 K (Hartree): -424.278844
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -1998.2923703561
Atomization energy at 298.15 K (kcal/mol): -2011.237881026
Atomization enthalpy at 298.15 K (kcal/mol): -2023.092781054
Atomization free energy at 298.15 K (kcal/mol): -1857.073352433