Molecule SMILES: CN=c1cnoc(=O)o1
Rotational constants A, B, C (GHz): 3.04825, 1.41842, 0.97379
Dipole moment mu (Debye): 3.5361
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1121.0609
Zero-point vibrational energy (Hartree): 0.087674
Internal energy at 0 K (Hartree): -489.879956
Internal energy at 298.15 K (Hartree): -489.871991
Enthalpy at 298.15 K (Hartree): -489.871047
Free energy at 298.15 K (Hartree): -489.913614
Heat capacity at 298.15 K (cal/mol K): 27.518
Atomization energy at 0 K (kcal/mol): -1336.793090353
Atomization energy at 298.15 K (kcal/mol): -1343.348676876
Atomization enthalpy at 298.15 K (kcal/mol): -1350.459608864
Atomization free energy at 298.15 K (kcal/mol): -1247.643514232