Molecule SMILES: COC=Nc1ccon1
Rotational constants A, B, C (GHz): 6.64074, 0.75925, 0.69645
Dipole moment mu (Debye): 2.4845
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1557.3197
Zero-point vibrational energy (Hartree): 0.112199
Internal energy at 0 K (Hartree): -453.930432
Internal energy at 298.15 K (Hartree): -453.922066
Enthalpy at 298.15 K (Hartree): -453.921122
Free energy at 298.15 K (Hartree): -453.964871
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1504.800467486
Atomization energy at 298.15 K (kcal/mol): -1512.882155897
Atomization enthalpy at 298.15 K (kcal/mol): -1521.179079895
Atomization free energy at 298.15 K (kcal/mol): -1403.0260377941