Molecule SMILES: CC(CO)CN1CC1C
Rotational constants A, B, C (GHz): 3.53937, 0.71272, 0.66922
Dipole moment mu (Debye): 1.6062
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1795.6063
Zero-point vibrational energy (Hartree): 0.215582
Internal energy at 0 K (Hartree): -405.516239
Internal energy at 298.15 K (Hartree): -405.505343
Enthalpy at 298.15 K (Hartree): -405.504399
Free energy at 298.15 K (Hartree): -405.55267
Heat capacity at 298.15 K (cal/mol K): 39.78
Atomization energy at 0 K (kcal/mol): -2156.3091767
Atomization energy at 298.15 K (kcal/mol): -2170.801497055
Atomization enthalpy at 298.15 K (kcal/mol): -2184.435385098
Atomization free energy at 298.15 K (kcal/mol): -1996.179547553