Molecule SMILES: CC1CC(O)C2CN12
Rotational constants A, B, C (GHz): 3.60872, 1.77976, 1.42123
Dipole moment mu (Debye): 2.0845
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 932.0507
Zero-point vibrational energy (Hartree): 0.166641
Internal energy at 0 K (Hartree): -365.043942
Internal energy at 298.15 K (Hartree): -365.036283
Enthalpy at 298.15 K (Hartree): -365.035339
Free energy at 298.15 K (Hartree): -365.075491
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1764.4718493031
Atomization energy at 298.15 K (kcal/mol): -1776.5520250621
Atomization enthalpy at 298.15 K (kcal/mol): -1787.221560589
Atomization free energy at 298.15 K (kcal/mol): -1637.147763167