Molecule SMILES: c1c[nH]c(c1O)O
Rotational constants A, B, C (GHz): 3.87258, 3.32076, 1.79473
Dipole moment mu (Debye): 1.2175
Isotropic polarizability alpha (Bohr^3): 51.73
HOMO energy (Hartree): -0.1747
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 645.3143
Zero-point vibrational energy (Hartree): 0.090592
Internal energy at 0 K (Hartree): -360.533083
Internal energy at 298.15 K (Hartree): -360.526491
Enthalpy at 298.15 K (Hartree): -360.525547
Free energy at 298.15 K (Hartree): -360.563056
Heat capacity at 298.15 K (cal/mol K): 24.676
Atomization energy at 0 K (kcal/mol): -1212.103286999
Atomization energy at 298.15 K (kcal/mol): -1218.6318906351
Atomization enthalpy at 298.15 K (kcal/mol): -1225.151081636
Atomization free energy at 298.15 K (kcal/mol): -1132.774226728