Molecule SMILES: CN=C1ON=CC=N1
Rotational constants A, B, C (GHz): 5.12804, 1.75007, 1.31543
Dipole moment mu (Debye): 2.8814
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 876.7777
Zero-point vibrational energy (Hartree): 0.094984
Internal energy at 0 K (Hartree): -394.741138
Internal energy at 298.15 K (Hartree): -394.734027
Enthalpy at 298.15 K (Hartree): -394.733082
Free energy at 298.15 K (Hartree): -394.773678
Heat capacity at 298.15 K (cal/mol K): 24.816
Atomization energy at 0 K (kcal/mol): -1277.936511207
Atomization energy at 298.15 K (kcal/mol): -1285.027990416
Atomization enthalpy at 298.15 K (kcal/mol): -1292.138922404
Atomization free energy at 298.15 K (kcal/mol): -1190.730957968