Molecule SMILES: Cc1c(cccc1O)O
Rotational constants A, B, C (GHz): 2.27245, 1.80061, 1.01153
Dipole moment mu (Debye): 2.5973
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1125.7562
Zero-point vibrational energy (Hartree): 0.136208
Internal energy at 0 K (Hartree): -421.900921
Internal energy at 298.15 K (Hartree): -421.892472
Enthalpy at 298.15 K (Hartree): -421.891528
Free energy at 298.15 K (Hartree): -421.933607
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1783.4903920751
Atomization energy at 298.15 K (kcal/mol): -1793.298357745
Atomization enthalpy at 298.15 K (kcal/mol): -1802.781273753
Atomization free energy at 298.15 K (kcal/mol): -1667.861191172