Molecule SMILES: O=CC12CCC3C(O1)C23
Rotational constants A, B, C (GHz): 3.2392, 1.55299, 1.33203
Dipole moment mu (Debye): 2.5737
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 980.7815
Zero-point vibrational energy (Hartree): 0.136162
Internal energy at 0 K (Hartree): -421.799823
Internal energy at 298.15 K (Hartree): -421.792514
Enthalpy at 298.15 K (Hartree): -421.791569
Free energy at 298.15 K (Hartree): -421.832129
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1720.0504871931
Atomization energy at 298.15 K (kcal/mol): -1730.573813123
Atomization enthalpy at 298.15 K (kcal/mol): -1740.056101622
Atomization free energy at 298.15 K (kcal/mol): -1604.1828328701