Molecule SMILES: Cc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 3.74973, 3.33123, 1.78369
Dipole moment mu (Debye): 0.5157
Isotropic polarizability alpha (Bohr^3): 55.53
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 670.0325
Zero-point vibrational energy (Hartree): 0.102681
Internal energy at 0 K (Hartree): -340.654465
Internal energy at 298.15 K (Hartree): -340.647629
Enthalpy at 298.15 K (Hartree): -340.646685
Free energy at 298.15 K (Hartree): -340.685112
Heat capacity at 298.15 K (cal/mol K): 24.496
Atomization energy at 0 K (kcal/mol): -1276.000645942
Atomization energy at 298.15 K (kcal/mol): -1283.264690126
Atomization enthalpy at 298.15 K (kcal/mol): -1290.376877132
Atomization free energy at 298.15 K (kcal/mol): -1190.356962604