Molecule SMILES: CC1CC(C)=C(C)C1O
Rotational constants A, B, C (GHz): 2.24729, 1.40144, 0.96606
Dipole moment mu (Debye): 1.7427
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1327.1702
Zero-point vibrational energy (Hartree): 0.204389
Internal energy at 0 K (Hartree): -388.323066
Internal energy at 298.15 K (Hartree): -388.312706
Enthalpy at 298.15 K (Hartree): -388.311762
Free energy at 298.15 K (Hartree): -388.357891
Heat capacity at 298.15 K (cal/mol K): 38.765
Atomization energy at 0 K (kcal/mol): -2184.038171901
Atomization energy at 298.15 K (kcal/mol): -2197.9789118451
Atomization enthalpy at 298.15 K (kcal/mol): -2211.019803883
Atomization free energy at 298.15 K (kcal/mol): -2029.8943511051