Molecule SMILES: CCc1cc(c([nH]1)O)C
Rotational constants A, B, C (GHz): 3.15178, 1.0387, 0.83156
Dipole moment mu (Debye): 0.6109
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1443.5219
Zero-point vibrational energy (Hartree): 0.169813
Internal energy at 0 K (Hartree): -403.196668
Internal energy at 298.15 K (Hartree): -403.186412
Enthalpy at 298.15 K (Hartree): -403.185468
Free energy at 298.15 K (Hartree): -403.232593
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1956.4607378891
Atomization energy at 298.15 K (kcal/mol): -1967.8004530281
Atomization enthalpy at 298.15 K (kcal/mol): -1979.062357051
Atomization free energy at 298.15 K (kcal/mol): -1822.7555127321