Molecule SMILES: OC1C2NC1C(=C2)C#N
Rotational constants A, B, C (GHz): 4.02895, 1.13722, 1.05461
Dipole moment mu (Debye): 3.7093
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1120.6593
Zero-point vibrational energy (Hartree): 0.115084
Internal energy at 0 K (Hartree): -416.774873
Internal energy at 298.15 K (Hartree): -416.767893
Enthalpy at 298.15 K (Hartree): -416.766949
Free energy at 298.15 K (Hartree): -416.806364
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1543.8616477181
Atomization energy at 298.15 K (kcal/mol): -1552.8136911121
Atomization enthalpy at 298.15 K (kcal/mol): -1561.11061511
Atomization free energy at 298.15 K (kcal/mol): -1440.493345166