Molecule SMILES: CCc1cc(oc1)C
Rotational constants A, B, C (GHz): 5.08748, 1.23392, 1.06484
Dipole moment mu (Debye): 0.6264
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1158.6506
Zero-point vibrational energy (Hartree): 0.153656
Internal energy at 0 K (Hartree): -347.849746
Internal energy at 298.15 K (Hartree): -347.841429
Enthalpy at 298.15 K (Hartree): -347.840485
Free energy at 298.15 K (Hartree): -347.882872
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1791.558902797
Atomization energy at 298.15 K (kcal/mol): -1802.3382523991
Atomization enthalpy at 298.15 K (kcal/mol): -1812.414791921
Atomization free energy at 298.15 K (kcal/mol): -1672.2179861591