Molecule SMILES: O=CC12CC3OCC1C23
Rotational constants A, B, C (GHz): 3.9167, 1.35468, 1.19296
Dipole moment mu (Debye): 1.5302
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1034.9908
Zero-point vibrational energy (Hartree): 0.136941
Internal energy at 0 K (Hartree): -421.808377
Internal energy at 298.15 K (Hartree): -421.801221
Enthalpy at 298.15 K (Hartree): -421.800277
Free energy at 298.15 K (Hartree): -421.840095
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1725.4181991791
Atomization energy at 298.15 K (kcal/mol): -1736.0375339861
Atomization enthalpy at 298.15 K (kcal/mol): -1745.520449994
Atomization free energy at 298.15 K (kcal/mol): -1609.1815695641