Molecule SMILES: O=C1ON=NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.85325, 1.23749, 0.93667
Dipole moment mu (Debye): 0.9428
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.307
LUMO energy (Hartree): -0.1478
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1093.1865
Zero-point vibrational energy (Hartree): 0.052971
Internal energy at 0 K (Hartree): -467.580085
Internal energy at 298.15 K (Hartree): -467.57303
Enthalpy at 298.15 K (Hartree): -467.572086
Free energy at 298.15 K (Hartree): -467.612097
Heat capacity at 298.15 K (cal/mol K): 24.934
Atomization energy at 0 K (kcal/mol): -1137.035640347
Atomization energy at 298.15 K (kcal/mol): -1141.496601828
Atomization enthalpy at 298.15 K (kcal/mol): -1146.828545801
Atomization free energy at 298.15 K (kcal/mol): -1066.857543823