Molecule SMILES: COC=Nc1cnoc1
Rotational constants A, B, C (GHz): 6.71837, 0.72283, 0.6712
Dipole moment mu (Debye): 5.2695
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1603.2258
Zero-point vibrational energy (Hartree): 0.112
Internal energy at 0 K (Hartree): -453.922794
Internal energy at 298.15 K (Hartree): -453.914391
Enthalpy at 298.15 K (Hartree): -453.913447
Free energy at 298.15 K (Hartree): -453.957296
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1500.0075537441
Atomization energy at 298.15 K (kcal/mol): -1508.0660243221
Atomization enthalpy at 298.15 K (kcal/mol): -1516.3629483201
Atomization free energy at 298.15 K (kcal/mol): -1398.272657119