Molecule SMILES: Cc1cnc(cc1O)O
Rotational constants A, B, C (GHz): 3.17051, 1.3505, 0.95273
Dipole moment mu (Debye): 2.6012
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1175.3011
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -437.968278
Internal energy at 298.15 K (Hartree): -437.960345
Enthalpy at 298.15 K (Hartree): -437.959401
Free energy at 298.15 K (Hartree): -438.000441
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1677.153344444
Atomization energy at 298.15 K (kcal/mol): -1686.3959245051
Atomization enthalpy at 298.15 K (kcal/mol): -1695.285844508
Atomization free energy at 298.15 K (kcal/mol): -1567.573330301