Molecule SMILES: N=C1ON=CN=C1
Rotational constants A, B, C (GHz): 5.84719, 2.9921, 1.97927
Dipole moment mu (Debye): 0.7933
Isotropic polarizability alpha (Bohr^3): 52.49
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 581.3851
Zero-point vibrational energy (Hartree): 0.067923
Internal energy at 0 K (Hartree): -355.460155
Internal energy at 298.15 K (Hartree): -355.454836
Enthalpy at 298.15 K (Hartree): -355.453892
Free energy at 298.15 K (Hartree): -355.489435
Heat capacity at 298.15 K (cal/mol K): 19.117
Atomization energy at 0 K (kcal/mol): -1005.807820722
Atomization energy at 298.15 K (kcal/mol): -1011.357510318
Atomization enthalpy at 298.15 K (kcal/mol): -1016.690709309
Atomization free energy at 298.15 K (kcal/mol): -939.05466832