Molecule SMILES: CC1CC(CC=O)CO1
Rotational constants A, B, C (GHz): 4.68872, 0.76816, 0.70487
Dipole moment mu (Debye): 3.1479
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1619.5102
Zero-point vibrational energy (Hartree): 0.181272
Internal energy at 0 K (Hartree): -424.248231
Internal energy at 298.15 K (Hartree): -424.238554
Enthalpy at 298.15 K (Hartree): -424.23761
Free energy at 298.15 K (Hartree): -424.284414
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -2000.745303037
Atomization energy at 298.15 K (kcal/mol): -2013.3368986311
Atomization enthalpy at 298.15 K (kcal/mol): -2025.1917986591
Atomization free energy at 298.15 K (kcal/mol): -1860.5685775631