Molecule SMILES: O=C1C2CC(O2)C11CC1
Rotational constants A, B, C (GHz): 2.63679, 1.82336, 1.41893
Dipole moment mu (Debye): 2.9617
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 954.6931
Zero-point vibrational energy (Hartree): 0.136909
Internal energy at 0 K (Hartree): -421.801586
Internal energy at 298.15 K (Hartree): -421.794471
Enthalpy at 298.15 K (Hartree): -421.793527
Free energy at 298.15 K (Hartree): -421.833051
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1721.15678556
Atomization energy at 298.15 K (kcal/mol): -1731.8018482361
Atomization enthalpy at 298.15 K (kcal/mol): -1741.284764244
Atomization free energy at 298.15 K (kcal/mol): -1604.761396168