Molecule SMILES: COC1CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.50276, 1.11605, 1.06473
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1293.6442
Zero-point vibrational energy (Hartree): 0.179647
Internal energy at 0 K (Hartree): -424.219886
Internal energy at 298.15 K (Hartree): -424.209725
Enthalpy at 298.15 K (Hartree): -424.208781
Free energy at 298.15 K (Hartree): -424.255458
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -1982.958560432
Atomization energy at 298.15 K (kcal/mol): -1995.24644167
Atomization enthalpy at 298.15 K (kcal/mol): -2007.101341698
Atomization free energy at 298.15 K (kcal/mol): -1842.3984269591