Molecule SMILES: N=COC1=COC=N1
Rotational constants A, B, C (GHz): 8.28246, 1.23584, 1.07538
Dipole moment mu (Debye): 2.681
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1002.1546
Zero-point vibrational energy (Hartree): 0.084929
Internal energy at 0 K (Hartree): -414.676084
Internal energy at 298.15 K (Hartree): -414.669399
Enthalpy at 298.15 K (Hartree): -414.668455
Free energy at 298.15 K (Hartree): -414.708249
Heat capacity at 298.15 K (cal/mol K): 23.164
Atomization energy at 0 K (kcal/mol): -1249.385479216
Atomization energy at 298.15 K (kcal/mol): -1255.855724515
Atomization enthalpy at 298.15 K (kcal/mol): -1262.374288007
Atomization free energy at 298.15 K (kcal/mol): -1168.682174235