Molecule SMILES: N=COC1=NOC=C1
Rotational constants A, B, C (GHz): 8.09442, 1.24383, 1.08022
Dipole moment mu (Debye): 2.0192
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1001.563
Zero-point vibrational energy (Hartree): 0.084348
Internal energy at 0 K (Hartree): -414.641774
Internal energy at 298.15 K (Hartree): -414.635074
Enthalpy at 298.15 K (Hartree): -414.63413
Free energy at 298.15 K (Hartree): -414.67379
Heat capacity at 298.15 K (cal/mol K): 23.316
Atomization energy at 0 K (kcal/mol): -1227.855645426
Atomization energy at 298.15 K (kcal/mol): -1234.31647809
Atomization enthalpy at 298.15 K (kcal/mol): -1240.835041582
Atomization free energy at 298.15 K (kcal/mol): -1147.058841604