Molecule SMILES: c1cnccc1O
Rotational constants A, B, C (GHz): 6.01624, 2.63801, 1.83388
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 58.03
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 636.9469
Zero-point vibrational energy (Hartree): 0.093196
Internal energy at 0 K (Hartree): -323.437779
Internal energy at 298.15 K (Hartree): -323.432484
Enthalpy at 298.15 K (Hartree): -323.43154
Free energy at 298.15 K (Hartree): -323.466639
Heat capacity at 298.15 K (cal/mol K): 20.501
Atomization energy at 0 K (kcal/mol): -1288.975022026
Atomization energy at 298.15 K (kcal/mol): -1296.318132344
Atomization enthalpy at 298.15 K (kcal/mol): -1302.837323345
Atomization free energy at 298.15 K (kcal/mol): -1209.20356791