Molecule SMILES: O=CC12OCC3CC1C23
Rotational constants A, B, C (GHz): 3.45387, 1.54944, 1.28068
Dipole moment mu (Debye): 3.2507
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 989.3753
Zero-point vibrational energy (Hartree): 0.136698
Internal energy at 0 K (Hartree): -421.805788
Internal energy at 298.15 K (Hartree): -421.79871
Enthalpy at 298.15 K (Hartree): -421.797766
Free energy at 298.15 K (Hartree): -421.837285
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1723.7935783781
Atomization energy at 298.15 K (kcal/mol): -1734.461858887
Atomization enthalpy at 298.15 K (kcal/mol): -1743.944774895
Atomization free energy at 298.15 K (kcal/mol): -1607.418269274