Molecule SMILES: O=C1NC=NCC1C#N
Rotational constants A, B, C (GHz): 2.08449, 1.86339, 1.28196
Dipole moment mu (Debye): 3.9636
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 984.6432
Zero-point vibrational energy (Hartree): 0.103293
Internal energy at 0 K (Hartree): -432.923069
Internal energy at 298.15 K (Hartree): -432.915551
Enthalpy at 298.15 K (Hartree): -432.914607
Free energy at 298.15 K (Hartree): -432.955539
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1488.251800138
Atomization energy at 298.15 K (kcal/mol): -1495.977063437
Atomization enthalpy at 298.15 K (kcal/mol): -1503.68099143
Atomization free energy at 298.15 K (kcal/mol): -1391.875202864