Molecule SMILES: CC1=CC=COC1=N
Rotational constants A, B, C (GHz): 3.30094, 2.3134, 1.37153
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 865.6219
Zero-point vibrational energy (Hartree): 0.120219
Internal energy at 0 K (Hartree): -362.704541
Internal energy at 298.15 K (Hartree): -362.697611
Enthalpy at 298.15 K (Hartree): -362.696666
Free energy at 298.15 K (Hartree): -362.73552
Heat capacity at 298.15 K (cal/mol K): 26.474
Atomization energy at 0 K (kcal/mol): -1552.1799070221
Atomization energy at 298.15 K (kcal/mol): -1561.1633258661
Atomization enthalpy at 298.15 K (kcal/mol): -1569.460249864
Atomization free energy at 298.15 K (kcal/mol): -1451.2400643001