Molecule SMILES: CCc1c(c(co1)C)O
Rotational constants A, B, C (GHz): 3.03409, 1.18283, 0.9089
Dipole moment mu (Debye): 1.8383
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1328.9704
Zero-point vibrational energy (Hartree): 0.157665
Internal energy at 0 K (Hartree): -423.064694
Internal energy at 298.15 K (Hartree): -423.054806
Enthalpy at 298.15 K (Hartree): -423.053862
Free energy at 298.15 K (Hartree): -423.099974
Heat capacity at 298.15 K (cal/mol K): 35.165
Atomization energy at 0 K (kcal/mol): -1885.916803618
Atomization energy at 298.15 K (kcal/mol): -1896.598889325
Atomization enthalpy at 298.15 K (kcal/mol): -1907.267797343
Atomization free energy at 298.15 K (kcal/mol): -1758.544399289