Molecule SMILES: CCC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.1616, 1.4191, 1.31927
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1089.5382
Zero-point vibrational energy (Hartree): 0.184117
Internal energy at 0 K (Hartree): -387.097629
Internal energy at 298.15 K (Hartree): -387.089715
Enthalpy at 298.15 K (Hartree): -387.088771
Free energy at 298.15 K (Hartree): -387.129759
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -2042.917045382
Atomization energy at 298.15 K (kcal/mol): -2056.6155668521
Atomization enthalpy at 298.15 K (kcal/mol): -2068.47046688
Atomization free energy at 298.15 K (kcal/mol): -1900.4530496031