Molecule SMILES: CC(O)C1(C)CCC1C
Rotational constants A, B, C (GHz): 2.15722, 1.35668, 1.13003
Dipole moment mu (Debye): 1.3695
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1276.8497
Zero-point vibrational energy (Hartree): 0.227037
Internal energy at 0 K (Hartree): -389.489227
Internal energy at 298.15 K (Hartree): -389.478528
Enthalpy at 298.15 K (Hartree): -389.477584
Free energy at 298.15 K (Hartree): -389.524043
Heat capacity at 298.15 K (cal/mol K): 41.103
Atomization energy at 0 K (kcal/mol): -2287.9630749361
Atomization energy at 298.15 K (kcal/mol): -2303.468194817
Atomization enthalpy at 298.15 K (kcal/mol): -2317.695078865
Atomization free energy at 298.15 K (kcal/mol): -2120.442644787