Molecule SMILES: N=C1ON=CN1CC=O
Rotational constants A, B, C (GHz): 3.42236, 1.11195, 0.89634
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1215.4762
Zero-point vibrational energy (Hartree): 0.100036
Internal energy at 0 K (Hartree): -469.993845
Internal energy at 298.15 K (Hartree): -469.985733
Enthalpy at 298.15 K (Hartree): -469.984789
Free energy at 298.15 K (Hartree): -470.028387
Heat capacity at 298.15 K (cal/mol K): 28.162
Atomization energy at 0 K (kcal/mol): -1395.988524359
Atomization energy at 298.15 K (kcal/mol): -1403.340419803
Atomization enthalpy at 298.15 K (kcal/mol): -1411.044347796
Atomization free energy at 298.15 K (kcal/mol): -1300.656102061