Molecule SMILES: CCc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.09043, 1.81683, 1.23574
Dipole moment mu (Debye): 1.4154
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 993.1579
Zero-point vibrational energy (Hartree): 0.142457
Internal energy at 0 K (Hartree): -363.900196
Internal energy at 298.15 K (Hartree): -363.891764
Enthalpy at 298.15 K (Hartree): -363.89082
Free energy at 298.15 K (Hartree): -363.933439
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1674.612560503
Atomization energy at 298.15 K (kcal/mol): -1684.4305663171
Atomization enthalpy at 298.15 K (kcal/mol): -1693.914109834
Atomization free energy at 298.15 K (kcal/mol): -1561.7224363851