Molecule SMILES: N=C1ON=C(C=O)C=C1
Rotational constants A, B, C (GHz): 5.18849, 1.07395, 0.88978
Dipole moment mu (Debye): 0.336
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.1021
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1193.1055
Zero-point vibrational energy (Hartree): 0.089111
Internal energy at 0 K (Hartree): -452.735389
Internal energy at 298.15 K (Hartree): -452.728078
Enthalpy at 298.15 K (Hartree): -452.727134
Free energy at 298.15 K (Hartree): -452.767585
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1382.751849513
Atomization energy at 298.15 K (kcal/mol): -1389.718454431
Atomization enthalpy at 298.15 K (kcal/mol): -1396.829386419
Atomization free energy at 298.15 K (kcal/mol): -1292.940878906