Molecule SMILES: CCc1cc(co1)OC
Rotational constants A, B, C (GHz): 5.46763, 0.83316, 0.7663
Dipole moment mu (Debye): 0.5351
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1539.0405
Zero-point vibrational energy (Hartree): 0.158642
Internal energy at 0 K (Hartree): -423.050216
Internal energy at 298.15 K (Hartree): -423.041013
Enthalpy at 298.15 K (Hartree): -423.040069
Free energy at 298.15 K (Hartree): -423.084758
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1876.831728316
Atomization energy at 298.15 K (kcal/mol): -1887.9436576881
Atomization enthalpy at 298.15 K (kcal/mol): -1898.6125657061
Atomization free energy at 298.15 K (kcal/mol): -1748.9962223451