Molecule SMILES: N=C1NC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 2.74062, 1.37101, 0.91385
Dipole moment mu (Debye): 3.0755
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.1152
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1156.914
Zero-point vibrational energy (Hartree): 0.08996
Internal energy at 0 K (Hartree): -452.807227
Internal energy at 298.15 K (Hartree): -452.799621
Enthalpy at 298.15 K (Hartree): -452.798676
Free energy at 298.15 K (Hartree): -452.839742
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1427.830841055
Atomization energy at 298.15 K (kcal/mol): -1434.612330818
Atomization enthalpy at 298.15 K (kcal/mol): -1441.722635297
Atomization free energy at 298.15 K (kcal/mol): -1338.220045819