Molecule SMILES: O=CCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.90998, 1.13724, 1.05636
Dipole moment mu (Debye): 3.1957
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1156.0571
Zero-point vibrational energy (Hartree): 0.134725
Internal energy at 0 K (Hartree): -421.783999
Internal energy at 298.15 K (Hartree): -421.776173
Enthalpy at 298.15 K (Hartree): -421.775228
Free energy at 298.15 K (Hartree): -421.817494
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1710.1207847771
Atomization energy at 298.15 K (kcal/mol): -1720.319688554
Atomization enthalpy at 298.15 K (kcal/mol): -1729.8019770531
Atomization free energy at 298.15 K (kcal/mol): -1594.9992386551