Molecule SMILES: N=C1OCC2C1N2C=O
Rotational constants A, B, C (GHz): 2.38931, 1.79317, 1.40146
Dipole moment mu (Debye): 5.1792
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 950.9501
Zero-point vibrational energy (Hartree): 0.113631
Internal energy at 0 K (Hartree): -453.946402
Internal energy at 298.15 K (Hartree): -453.939006
Enthalpy at 298.15 K (Hartree): -453.938062
Free energy at 298.15 K (Hartree): -453.97866
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1514.821786216
Atomization energy at 298.15 K (kcal/mol): -1523.512158357
Atomization enthalpy at 298.15 K (kcal/mol): -1531.809082355
Atomization free energy at 298.15 K (kcal/mol): -1411.678759395