Molecule SMILES: O=C1CN=CNC1C#N
Rotational constants A, B, C (GHz): 2.1439, 1.74565, 1.25433
Dipole moment mu (Debye): 3.4835
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1003.4981
Zero-point vibrational energy (Hartree): 0.102004
Internal energy at 0 K (Hartree): -432.892585
Internal energy at 298.15 K (Hartree): -432.884676
Enthalpy at 298.15 K (Hartree): -432.883732
Free energy at 298.15 K (Hartree): -432.925996
Heat capacity at 298.15 K (cal/mol K): 28.182
Atomization energy at 0 K (kcal/mol): -1469.122815782
Atomization energy at 298.15 K (kcal/mol): -1476.602723062
Atomization enthalpy at 298.15 K (kcal/mol): -1484.306651055
Atomization free energy at 298.15 K (kcal/mol): -1373.336704477