Molecule SMILES: CC1C2CC(CO)CN12
Rotational constants A, B, C (GHz): 3.02504, 1.07092, 1.02974
Dipole moment mu (Debye): 2.8168
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1295.9668
Zero-point vibrational energy (Hartree): 0.195144
Internal energy at 0 K (Hartree): -404.324065
Internal energy at 298.15 K (Hartree): -404.314945
Enthalpy at 298.15 K (Hartree): -404.314001
Free energy at 298.15 K (Hartree): -404.35832
Heat capacity at 298.15 K (cal/mol K): 34.747
Atomization energy at 0 K (kcal/mol): -2036.0608820481
Atomization energy at 298.15 K (kcal/mol): -2049.8905528991
Atomization enthalpy at 298.15 K (kcal/mol): -2062.338448932
Atomization free energy at 298.15 K (kcal/mol): -1887.9367550891