Molecule SMILES: COC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.48419, 1.546, 1.18969
Dipole moment mu (Debye): 2.8325
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1077.4383
Zero-point vibrational energy (Hartree): 0.135286
Internal energy at 0 K (Hartree): -417.953355
Internal energy at 298.15 K (Hartree): -417.944859
Enthalpy at 298.15 K (Hartree): -417.943915
Free energy at 298.15 K (Hartree): -417.986493
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1655.518089142
Atomization energy at 298.15 K (kcal/mol): -1665.29593438
Atomization enthalpy at 298.15 K (kcal/mol): -1674.778850388
Atomization free energy at 298.15 K (kcal/mol): -1539.8123321411