Molecule SMILES: N=C1OC=C(C=O)N=C1
Rotational constants A, B, C (GHz): 5.13439, 1.08161, 0.8934
Dipole moment mu (Debye): 1.5105
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1189.4131
Zero-point vibrational energy (Hartree): 0.089712
Internal energy at 0 K (Hartree): -452.773121
Internal energy at 298.15 K (Hartree): -452.76587
Enthalpy at 298.15 K (Hartree): -452.764926
Free energy at 298.15 K (Hartree): -452.805276
Heat capacity at 298.15 K (cal/mol K): 26.481
Atomization energy at 0 K (kcal/mol): -1406.4290191011
Atomization energy at 298.15 K (kcal/mol): -1413.433274559
Atomization enthalpy at 298.15 K (kcal/mol): -1420.544206547
Atomization free energy at 298.15 K (kcal/mol): -1316.592320625