Molecule SMILES: CC1CCCC(=O)CO1
Rotational constants A, B, C (GHz): 2.84746, 1.24232, 0.94046
Dipole moment mu (Debye): 2.9575
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1285.5078
Zero-point vibrational energy (Hartree): 0.182768
Internal energy at 0 K (Hartree): -424.252915
Internal energy at 298.15 K (Hartree): -424.243959
Enthalpy at 298.15 K (Hartree): -424.243015
Free energy at 298.15 K (Hartree): -424.286853
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -2003.684555193
Atomization energy at 298.15 K (kcal/mol): -2016.7285847761
Atomization enthalpy at 298.15 K (kcal/mol): -2028.5834848041
Atomization free energy at 298.15 K (kcal/mol): -1862.0990720141