Molecule SMILES: CC1CC2CC(O2)C=C1
Rotational constants A, B, C (GHz): 2.89421, 1.49573, 1.19517
Dipole moment mu (Debye): 1.8218
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1119.2787
Zero-point vibrational energy (Hartree): 0.184747
Internal energy at 0 K (Hartree): -387.082923
Internal energy at 298.15 K (Hartree): -387.075117
Enthalpy at 298.15 K (Hartree): -387.074173
Free energy at 298.15 K (Hartree): -387.114905
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -2033.6888980281
Atomization energy at 298.15 K (kcal/mol): -2047.4551904701
Atomization enthalpy at 298.15 K (kcal/mol): -2059.310090498
Atomization free energy at 298.15 K (kcal/mol): -1891.1320309171