Molecule SMILES: CCc1cc(co1)O
Rotational constants A, B, C (GHz): 5.90202, 1.21764, 1.08231
Dipole moment mu (Debye): 2.0019
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1095.8809
Zero-point vibrational energy (Hartree): 0.130184
Internal energy at 0 K (Hartree): -383.770175
Internal energy at 298.15 K (Hartree): -383.76217
Enthalpy at 298.15 K (Hartree): -383.761226
Free energy at 298.15 K (Hartree): -383.802915
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1605.2941513091
Atomization energy at 298.15 K (kcal/mol): -1614.4915507221
Atomization enthalpy at 298.15 K (kcal/mol): -1623.382098234
Atomization free energy at 298.15 K (kcal/mol): -1498.825954297