Molecule SMILES: Cc1ccncc1O
Rotational constants A, B, C (GHz): 3.32631, 2.23191, 1.34692
Dipole moment mu (Debye): 3.8062
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 872.2308
Zero-point vibrational energy (Hartree): 0.120382
Internal energy at 0 K (Hartree): -362.728149
Internal energy at 298.15 K (Hartree): -362.721085
Enthalpy at 298.15 K (Hartree): -362.720141
Free energy at 298.15 K (Hartree): -362.759169
Heat capacity at 298.15 K (cal/mol K): 26.763
Atomization energy at 0 K (kcal/mol): -1566.994139494
Atomization energy at 298.15 K (kcal/mol): -1575.8934721321
Atomization enthalpy at 298.15 K (kcal/mol): -1584.191023639
Atomization free energy at 298.15 K (kcal/mol): -1466.080024641