Molecule SMILES: c1cc-2ccnc2oc1
Rotational constants A, B, C (GHz): 3.92657, 1.74618, 1.20867
Dipole moment mu (Debye): 3.8887
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 941.4868
Zero-point vibrational energy (Hartree): 0.104949
Internal energy at 0 K (Hartree): -399.601524
Internal energy at 298.15 K (Hartree): -399.595611
Enthalpy at 298.15 K (Hartree): -399.594667
Free energy at 298.15 K (Hartree): -399.631634
Heat capacity at 298.15 K (cal/mol K): 24.119
Atomization energy at 0 K (kcal/mol): -1584.0303813351
Atomization energy at 298.15 K (kcal/mol): -1592.7640515971
Atomization enthalpy at 298.15 K (kcal/mol): -1600.46797959
Atomization free energy at 298.15 K (kcal/mol): -1486.789076659