Molecule SMILES: OC12C3CC1(O)C=CC23
Rotational constants A, B, C (GHz): 2.1746, 2.10386, 1.66074
Dipole moment mu (Debye): 0.209
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 902.8174
Zero-point vibrational energy (Hartree): 0.135991
Internal energy at 0 K (Hartree): -421.789681
Internal energy at 298.15 K (Hartree): -421.782217
Enthalpy at 298.15 K (Hartree): -421.781273
Free energy at 298.15 K (Hartree): -421.8209
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1713.686290915
Atomization energy at 298.15 K (kcal/mol): -1724.1123529501
Atomization enthalpy at 298.15 K (kcal/mol): -1733.595268958
Atomization free energy at 298.15 K (kcal/mol): -1597.136534309