Molecule SMILES: CC12CC1N1C(CO)C21
Rotational constants A, B, C (GHz): 3.89963, 1.0261, 0.9832
Dipole moment mu (Debye): 1.5201
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1293.211
Zero-point vibrational energy (Hartree): 0.17012
Internal energy at 0 K (Hartree): -403.043499
Internal energy at 298.15 K (Hartree): -403.034736
Enthalpy at 298.15 K (Hartree): -403.033792
Free energy at 298.15 K (Hartree): -403.076962
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1860.345811868
Atomization energy at 298.15 K (kcal/mol): -1872.6223979441
Atomization enthalpy at 298.15 K (kcal/mol): -1883.884301967
Atomization free energy at 298.15 K (kcal/mol): -1725.095659553