Molecule SMILES: CC1=CC=CCOC1=N
Rotational constants A, B, C (GHz): 2.55879, 1.65285, 1.08668
Dipole moment mu (Debye): 2.8218
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1118.136
Zero-point vibrational energy (Hartree): 0.148963
Internal energy at 0 K (Hartree): -401.97084
Internal energy at 298.15 K (Hartree): -401.962729
Enthalpy at 298.15 K (Hartree): -401.961785
Free energy at 298.15 K (Hartree): -402.003506
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1815.0942553511
Atomization energy at 298.15 K (kcal/mol): -1826.0028718071
Atomization enthalpy at 298.15 K (kcal/mol): -1836.07878382
Atomization free energy at 298.15 K (kcal/mol): -1692.7149401351