Molecule SMILES: C1C(=NO)C=C(N1)C#N
Rotational constants A, B, C (GHz): 3.94259, 0.99225, 0.79805
Dipole moment mu (Debye): 3.2907
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1444
Electronic spatial extent r2 (Bohr^2): 1317.5721
Zero-point vibrational energy (Hartree): 0.101761
Internal energy at 0 K (Hartree): -432.847015
Internal energy at 298.15 K (Hartree): -432.839007
Enthalpy at 298.15 K (Hartree): -432.838062
Free energy at 298.15 K (Hartree): -432.87979
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1440.527230652
Atomization energy at 298.15 K (kcal/mol): -1447.945014541
Atomization enthalpy at 298.15 K (kcal/mol): -1455.648315025
Atomization free energy at 298.15 K (kcal/mol): -1344.342023623