Molecule SMILES: O=C1C=CON=NC1=O
Rotational constants A, B, C (GHz): 3.54932, 0.8623, 0.71121
Dipole moment mu (Debye): 4.456
Isotropic polarizability alpha (Bohr^3): 56.0
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.1129
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1428.9005
Zero-point vibrational energy (Hartree): 0.061177
Internal energy at 0 K (Hartree): -488.758762
Internal energy at 298.15 K (Hartree): -488.749074
Enthalpy at 298.15 K (Hartree): -488.74813
Free energy at 298.15 K (Hartree): -488.800256
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1261.085384521
Atomization energy at 298.15 K (kcal/mol): -1264.782667549
Atomization enthalpy at 298.15 K (kcal/mol): -1270.7076075271
Atomization free energy at 298.15 K (kcal/mol): -1190.2239306961