Molecule SMILES: COC1(CCCC1)C=O
Rotational constants A, B, C (GHz): 2.1586, 1.449, 1.18762
Dipole moment mu (Debye): 1.6192
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1178.7461
Zero-point vibrational energy (Hartree): 0.181471
Internal energy at 0 K (Hartree): -424.241174
Internal energy at 298.15 K (Hartree): -424.231699
Enthalpy at 298.15 K (Hartree): -424.230755
Free energy at 298.15 K (Hartree): -424.276113
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -1996.3169720241
Atomization energy at 298.15 K (kcal/mol): -2009.035324436
Atomization enthalpy at 298.15 K (kcal/mol): -2020.890224464
Atomization free energy at 298.15 K (kcal/mol): -1855.3596253541