Molecule SMILES: Cc1cnccc1O
Rotational constants A, B, C (GHz): 3.31419, 2.24075, 1.34815
Dipole moment mu (Debye): 2.9639
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 871.187
Zero-point vibrational energy (Hartree): 0.120753
Internal energy at 0 K (Hartree): -362.73184
Internal energy at 298.15 K (Hartree): -362.724907
Enthalpy at 298.15 K (Hartree): -362.723962
Free energy at 298.15 K (Hartree): -362.762684
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1569.310275213
Atomization energy at 298.15 K (kcal/mol): -1578.29181153
Atomization enthalpy at 298.15 K (kcal/mol): -1586.588735528
Atomization free energy at 298.15 K (kcal/mol): -1468.285718776