Molecule SMILES: N=C1OC=CN1C=O
Rotational constants A, B, C (GHz): 3.82655, 2.01244, 1.31884
Dipole moment mu (Debye): 3.0952
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 835.5209
Zero-point vibrational energy (Hartree): 0.084808
Internal energy at 0 K (Hartree): -414.700755
Internal energy at 298.15 K (Hartree): -414.694285
Enthalpy at 298.15 K (Hartree): -414.693341
Free energy at 298.15 K (Hartree): -414.731575
Heat capacity at 298.15 K (cal/mol K): 23.693
Atomization energy at 0 K (kcal/mol): -1264.866753755
Atomization energy at 298.15 K (kcal/mol): -1271.471913489
Atomization enthalpy at 298.15 K (kcal/mol): -1277.990476981
Atomization free energy at 298.15 K (kcal/mol): -1183.319449169