Molecule SMILES: CC1CC2(CO)CN12
Rotational constants A, B, C (GHz): 4.84207, 1.39823, 1.28215
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1017.0303
Zero-point vibrational energy (Hartree): 0.165894
Internal energy at 0 K (Hartree): -365.018093
Internal energy at 298.15 K (Hartree): -365.010134
Enthalpy at 298.15 K (Hartree): -365.00919
Free energy at 298.15 K (Hartree): -365.050073
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1748.2513691621
Atomization energy at 298.15 K (kcal/mol): -1760.1432922211
Atomization enthalpy at 298.15 K (kcal/mol): -1770.812827748
Atomization free energy at 298.15 K (kcal/mol): -1621.1977394051