Molecule SMILES: CC1=CCC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.55908, 1.03033, 0.94695
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1344.0969
Zero-point vibrational energy (Hartree): 0.181954
Internal energy at 0 K (Hartree): -387.092889
Internal energy at 298.15 K (Hartree): -387.083813
Enthalpy at 298.15 K (Hartree): -387.082869
Free energy at 298.15 K (Hartree): -387.126744
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -2039.9426527221
Atomization energy at 298.15 K (kcal/mol): -2052.9120087341
Atomization enthalpy at 298.15 K (kcal/mol): -2064.766908762
Atomization free energy at 298.15 K (kcal/mol): -1898.561109968