Molecule SMILES: N=C1NC=C(O1)C=O
Rotational constants A, B, C (GHz): 5.3709, 1.49467, 1.16927
Dipole moment mu (Debye): 4.8139
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 930.0882
Zero-point vibrational energy (Hartree): 0.084533
Internal energy at 0 K (Hartree): -414.692859
Internal energy at 298.15 K (Hartree): -414.686168
Enthalpy at 298.15 K (Hartree): -414.685224
Free energy at 298.15 K (Hartree): -414.723936
Heat capacity at 298.15 K (cal/mol K): 24.377
Atomization energy at 0 K (kcal/mol): -1259.911942691
Atomization energy at 298.15 K (kcal/mol): -1266.378422936
Atomization enthalpy at 298.15 K (kcal/mol): -1272.896986428
Atomization free energy at 298.15 K (kcal/mol): -1178.525907918