Molecule SMILES: OC12CC(O)(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.24033, 1.53655, 1.41892
Dipole moment mu (Debye): 2.7619
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 959.4384
Zero-point vibrational energy (Hartree): 0.134884
Internal energy at 0 K (Hartree): -421.802171
Internal energy at 298.15 K (Hartree): -421.794393
Enthalpy at 298.15 K (Hartree): -421.793449
Free energy at 298.15 K (Hartree): -421.833701
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1721.523878325
Atomization energy at 298.15 K (kcal/mol): -1731.752902534
Atomization enthalpy at 298.15 K (kcal/mol): -1741.235818542
Atomization free energy at 298.15 K (kcal/mol): -1605.1692770181