Molecule SMILES: N=C1ON=CNC1=O
Rotational constants A, B, C (GHz): 3.3255, 2.52424, 1.435
Dipole moment mu (Debye): 4.05
Isotropic polarizability alpha (Bohr^3): 56.84
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 768.1838
Zero-point vibrational energy (Hartree): 0.07308
Internal energy at 0 K (Hartree): -430.71249
Internal energy at 298.15 K (Hartree): -430.706125
Enthalpy at 298.15 K (Hartree): -430.705181
Free energy at 298.15 K (Hartree): -430.743483
Heat capacity at 298.15 K (cal/mol K): 23.082
Atomization energy at 0 K (kcal/mol): -1123.626400526
Atomization energy at 298.15 K (kcal/mol): -1129.408268452
Atomization enthalpy at 298.15 K (kcal/mol): -1135.333835939
Atomization free energy at 298.15 K (kcal/mol): -1048.565028964