Molecule SMILES: CC1CCC2(CO)NC12
Rotational constants A, B, C (GHz): 3.77483, 1.05818, 0.94151
Dipole moment mu (Debye): 2.7298
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1333.0122
Zero-point vibrational energy (Hartree): 0.195162
Internal energy at 0 K (Hartree): -404.339514
Internal energy at 298.15 K (Hartree): -404.330342
Enthalpy at 298.15 K (Hartree): -404.329398
Free energy at 298.15 K (Hartree): -404.373241
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -2045.7552685891
Atomization energy at 298.15 K (kcal/mol): -2059.5523089721
Atomization enthalpy at 298.15 K (kcal/mol): -2072.000205005
Atomization free energy at 298.15 K (kcal/mol): -1897.2998168781