Molecule SMILES: CC1CC1CN(C)C=O
Rotational constants A, B, C (GHz): 3.94824, 0.75612, 0.70193
Dipole moment mu (Debye): 4.124
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1675.752
Zero-point vibrational energy (Hartree): 0.193188
Internal energy at 0 K (Hartree): -404.362763
Internal energy at 298.15 K (Hartree): -404.352446
Enthalpy at 298.15 K (Hartree): -404.351502
Free energy at 298.15 K (Hartree): -404.398954
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -2060.34422533
Atomization energy at 298.15 K (kcal/mol): -2073.422767908
Atomization enthalpy at 298.15 K (kcal/mol): -2085.870663941
Atomization free energy at 298.15 K (kcal/mol): -1913.4349557951