Molecule SMILES: CC1CC2(CCO2)C=C1
Rotational constants A, B, C (GHz): 3.93039, 1.08075, 1.00543
Dipole moment mu (Debye): 1.7338
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1288.3221
Zero-point vibrational energy (Hartree): 0.183179
Internal energy at 0 K (Hartree): -387.091596
Internal energy at 298.15 K (Hartree): -387.083067
Enthalpy at 298.15 K (Hartree): -387.082123
Free energy at 298.15 K (Hartree): -387.125243
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -2039.131283585
Atomization energy at 298.15 K (kcal/mol): -2052.4438870201
Atomization enthalpy at 298.15 K (kcal/mol): -2064.298787048
Atomization free energy at 298.15 K (kcal/mol): -1897.6192189591