Molecule SMILES: O=C1N=CON=N1
Rotational constants A, B, C (GHz): 3.13062, 1.68504, 1.11853
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 41.79
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 913.3757
Zero-point vibrational energy (Hartree): 0.038631
Internal energy at 0 K (Hartree): -391.518453
Internal energy at 298.15 K (Hartree): -391.509552
Enthalpy at 298.15 K (Hartree): -391.508608
Free energy at 298.15 K (Hartree): -391.558096
Heat capacity at 298.15 K (cal/mol K): 23.419
Atomization energy at 0 K (kcal/mol): -906.057107555
Atomization energy at 298.15 K (kcal/mol): -907.581326916
Atomization enthalpy at 298.15 K (kcal/mol): -911.728533897
Atomization free energy at 298.15 K (kcal/mol): -858.92176902