Molecule SMILES: CC1CC2(CC2O)C=C1
Rotational constants A, B, C (GHz): 3.14287, 1.13285, 0.96121
Dipole moment mu (Debye): 1.2851
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1308.87
Zero-point vibrational energy (Hartree): 0.182295
Internal energy at 0 K (Hartree): -387.08762
Internal energy at 298.15 K (Hartree): -387.078643
Enthalpy at 298.15 K (Hartree): -387.077699
Free energy at 298.15 K (Hartree): -387.121522
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -2036.6363078011
Atomization energy at 298.15 K (kcal/mol): -2049.6677872041
Atomization enthalpy at 298.15 K (kcal/mol): -2061.522687232
Atomization free energy at 298.15 K (kcal/mol): -1895.2842579701