Molecule SMILES: CC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.57049, 2.02543, 1.30276
Dipole moment mu (Debye): 3.5777
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 906.9683
Zero-point vibrational energy (Hartree): 0.119898
Internal energy at 0 K (Hartree): -362.707996
Internal energy at 298.15 K (Hartree): -362.700976
Enthalpy at 298.15 K (Hartree): -362.700032
Free energy at 298.15 K (Hartree): -362.739156
Heat capacity at 298.15 K (cal/mol K): 26.633
Atomization energy at 0 K (kcal/mol): -1554.347950617
Atomization energy at 298.15 K (kcal/mol): -1563.2748936511
Atomization enthalpy at 298.15 K (kcal/mol): -1571.572445158
Atomization free energy at 298.15 K (kcal/mol): -1453.5216870241