Molecule SMILES: OC1CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.45516, 2.3212, 1.92392
Dipole moment mu (Debye): 3.2119
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 756.6878
Zero-point vibrational energy (Hartree): 0.144467
Internal energy at 0 K (Hartree): -363.78848
Internal energy at 298.15 K (Hartree): -363.782277
Enthalpy at 298.15 K (Hartree): -363.781333
Free energy at 298.15 K (Hartree): -363.818429
Heat capacity at 298.15 K (cal/mol K): 25.962
Atomization energy at 0 K (kcal/mol): -1604.509765059
Atomization energy at 298.15 K (kcal/mol): -1615.726488434
Atomization enthalpy at 298.15 K (kcal/mol): -1625.210031951
Atomization free energy at 298.15 K (kcal/mol): -1489.552626295