Molecule SMILES: O=CC1OC2C3CC3C12
Rotational constants A, B, C (GHz): 2.99518, 1.6061, 1.39098
Dipole moment mu (Debye): 3.7698
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 966.1947
Zero-point vibrational energy (Hartree): 0.135868
Internal energy at 0 K (Hartree): -421.762891
Internal energy at 298.15 K (Hartree): -421.7557
Enthalpy at 298.15 K (Hartree): -421.754756
Free energy at 298.15 K (Hartree): -421.794618
Heat capacity at 298.15 K (cal/mol K): 28.112
Atomization energy at 0 K (kcal/mol): -1696.8753248051
Atomization energy at 298.15 K (kcal/mol): -1707.472696797
Atomization enthalpy at 298.15 K (kcal/mol): -1716.955612805
Atomization free energy at 298.15 K (kcal/mol): -1580.644342771