Molecule SMILES: CCC12CC1C(O)C=C2
Rotational constants A, B, C (GHz): 3.9016, 1.07412, 0.96224
Dipole moment mu (Debye): 1.8277
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1302.8916
Zero-point vibrational energy (Hartree): 0.182586
Internal energy at 0 K (Hartree): -387.088095
Internal energy at 298.15 K (Hartree): -387.079144
Enthalpy at 298.15 K (Hartree): -387.0782
Free energy at 298.15 K (Hartree): -387.121513
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -2036.9343745761
Atomization energy at 298.15 K (kcal/mol): -2049.9821692131
Atomization enthalpy at 298.15 K (kcal/mol): -2061.837069241
Atomization free energy at 298.15 K (kcal/mol): -1895.2786103891