Molecule SMILES: COC1=COC=CC1=N
Rotational constants A, B, C (GHz): 2.62207, 1.57679, 0.99088
Dipole moment mu (Debye): 2.9084
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1144.7418
Zero-point vibrational energy (Hartree): 0.125612
Internal energy at 0 K (Hartree): -437.891867
Internal energy at 298.15 K (Hartree): -437.884077
Enthalpy at 298.15 K (Hartree): -437.883133
Free energy at 298.15 K (Hartree): -437.92428
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1629.2047542451
Atomization energy at 298.15 K (kcal/mol): -1638.537068093
Atomization enthalpy at 298.15 K (kcal/mol): -1647.426988096
Atomization free energy at 298.15 K (kcal/mol): -1519.781617352