Molecule SMILES: Cc1ccnc(c1)O
Rotational constants A, B, C (GHz): 3.93364, 1.81201, 1.25014
Dipole moment mu (Debye): 1.5092
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 932.8135
Zero-point vibrational energy (Hartree): 0.120752
Internal energy at 0 K (Hartree): -362.744169
Internal energy at 298.15 K (Hartree): -362.737136
Enthalpy at 298.15 K (Hartree): -362.736192
Free energy at 298.15 K (Hartree): -362.775979
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1577.046833674
Atomization energy at 298.15 K (kcal/mol): -1585.9656190911
Atomization enthalpy at 298.15 K (kcal/mol): -1594.263170598
Atomization free energy at 298.15 K (kcal/mol): -1476.6284509311