Molecule SMILES: CN1C2CC(CO)C12
Rotational constants A, B, C (GHz): 3.69558, 1.47299, 1.30432
Dipole moment mu (Debye): 1.3336
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1007.6918
Zero-point vibrational energy (Hartree): 0.165185
Internal energy at 0 K (Hartree): -364.999423
Internal energy at 298.15 K (Hartree): -364.991155
Enthalpy at 298.15 K (Hartree): -364.990211
Free energy at 298.15 K (Hartree): -365.03215
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1736.535776132
Atomization energy at 298.15 K (kcal/mol): -1748.23379891
Atomization enthalpy at 298.15 K (kcal/mol): -1758.903334437
Atomization free energy at 298.15 K (kcal/mol): -1609.950895598