Molecule SMILES: N=C1N=CON=C1C=O
Rotational constants A, B, C (GHz): 2.85222, 1.58795, 1.02005
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.1072
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1044.593
Zero-point vibrational energy (Hartree): 0.077258
Internal energy at 0 K (Hartree): -468.777188
Internal energy at 298.15 K (Hartree): -468.769735
Enthalpy at 298.15 K (Hartree): -468.768791
Free energy at 298.15 K (Hartree): -468.810771
Heat capacity at 298.15 K (cal/mol K): 25.873
Atomization energy at 0 K (kcal/mol): -1260.37692686
Atomization energy at 298.15 K (kcal/mol): -1266.365245247
Atomization enthalpy at 298.15 K (kcal/mol): -1272.88318123
Atomization free energy at 298.15 K (kcal/mol): -1177.813685203