Molecule SMILES: COC1CC11CC2NC12
Rotational constants A, B, C (GHz): 2.83627, 1.30482, 1.11934
Dipole moment mu (Debye): 2.0118
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1174.8012
Zero-point vibrational energy (Hartree): 0.170634
Internal energy at 0 K (Hartree): -403.065597
Internal energy at 298.15 K (Hartree): -403.057076
Enthalpy at 298.15 K (Hartree): -403.056132
Free energy at 298.15 K (Hartree): -403.098788
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -1874.2125057501
Atomization energy at 298.15 K (kcal/mol): -1886.640949004
Atomization enthalpy at 298.15 K (kcal/mol): -1897.902853027
Atomization free energy at 298.15 K (kcal/mol): -1738.7916709871