Molecule SMILES: Cc1cnc(o1)O
Rotational constants A, B, C (GHz): 6.96249, 2.21142, 1.69608
Dipole moment mu (Debye): 0.7781
Isotropic polarizability alpha (Bohr^3): 52.25
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 695.4339
Zero-point vibrational energy (Hartree): 0.091041
Internal energy at 0 K (Hartree): -360.557411
Internal energy at 298.15 K (Hartree): -360.551281
Enthalpy at 298.15 K (Hartree): -360.550336
Free energy at 298.15 K (Hartree): -360.587232
Heat capacity at 298.15 K (cal/mol K): 22.317
Atomization energy at 0 K (kcal/mol): -1227.369325951
Atomization energy at 298.15 K (kcal/mol): -1234.1878387451
Atomization enthalpy at 298.15 K (kcal/mol): -1240.706402237
Atomization free energy at 298.15 K (kcal/mol): -1147.944884312