Molecule SMILES: O=C1NC=NC1CC#N
Rotational constants A, B, C (GHz): 3.43976, 1.13939, 0.89058
Dipole moment mu (Debye): 5.6928
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1207.0302
Zero-point vibrational energy (Hartree): 0.102368
Internal energy at 0 K (Hartree): -432.926993
Internal energy at 298.15 K (Hartree): -432.91919
Enthalpy at 298.15 K (Hartree): -432.918246
Free energy at 298.15 K (Hartree): -432.960188
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1490.714145454
Atomization energy at 298.15 K (kcal/mol): -1498.2605686881
Atomization enthalpy at 298.15 K (kcal/mol): -1505.964496681
Atomization free energy at 298.15 K (kcal/mol): -1394.792492205