Molecule SMILES: CC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.83714, 2.98381, 2.5468
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 60.4
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 602.1921
Zero-point vibrational energy (Hartree): 0.125388
Internal energy at 0 K (Hartree): -308.474441
Internal energy at 298.15 K (Hartree): -308.468592
Enthalpy at 298.15 K (Hartree): -308.467648
Free energy at 298.15 K (Hartree): -308.503585
Heat capacity at 298.15 K (cal/mol K): 23.56
Atomization energy at 0 K (kcal/mol): -1460.2423084141
Atomization energy at 298.15 K (kcal/mol): -1469.9040644871
Atomization enthalpy at 298.15 K (kcal/mol): -1478.202243503
Atomization free energy at 298.15 K (kcal/mol): -1360.900731115