Molecule SMILES: O=CC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.23843, 1.52768, 1.37041
Dipole moment mu (Debye): 3.4626
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 969.6204
Zero-point vibrational energy (Hartree): 0.136973
Internal energy at 0 K (Hartree): -421.790289
Internal energy at 298.15 K (Hartree): -421.783426
Enthalpy at 298.15 K (Hartree): -421.782482
Free energy at 298.15 K (Hartree): -421.82182
Heat capacity at 298.15 K (cal/mol K): 27.307
Atomization energy at 0 K (kcal/mol): -1714.067816387
Atomization energy at 298.15 K (kcal/mol): -1724.8710113311
Atomization enthalpy at 298.15 K (kcal/mol): -1734.353927339
Atomization free energy at 298.15 K (kcal/mol): -1597.7138425891