Molecule SMILES: OC1CN=CNC1C#N
Rotational constants A, B, C (GHz): 2.16728, 1.72222, 1.25984
Dipole moment mu (Debye): 3.6811
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1022.642
Zero-point vibrational energy (Hartree): 0.125928
Internal energy at 0 K (Hartree): -434.079805
Internal energy at 298.15 K (Hartree): -434.071443
Enthalpy at 298.15 K (Hartree): -434.070499
Free energy at 298.15 K (Hartree): -434.112857
Heat capacity at 298.15 K (cal/mol K): 30.637
Atomization energy at 0 K (kcal/mol): -1586.262430848
Atomization energy at 298.15 K (kcal/mol): -1595.235182039
Atomization enthalpy at 298.15 K (kcal/mol): -1604.125102042
Atomization free energy at 298.15 K (kcal/mol): -1476.88008204