Molecule SMILES: ON=C1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.06198, 1.80668, 1.08034
Dipole moment mu (Debye): 5.3527
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1066.7444
Zero-point vibrational energy (Hartree): 0.100694
Internal energy at 0 K (Hartree): -432.775758
Internal energy at 298.15 K (Hartree): -432.767921
Enthalpy at 298.15 K (Hartree): -432.766977
Free energy at 298.15 K (Hartree): -432.808434
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1395.812821839
Atomization energy at 298.15 K (kcal/mol): -1403.337909767
Atomization enthalpy at 298.15 K (kcal/mol): -1411.04183776
Atomization free energy at 298.15 K (kcal/mol): -1299.565491419