Molecule SMILES: O=C1CC2(C1)C1COC21
Rotational constants A, B, C (GHz): 4.73993, 1.05787, 0.99688
Dipole moment mu (Debye): 2.9562
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1187.7482
Zero-point vibrational energy (Hartree): 0.134772
Internal energy at 0 K (Hartree): -421.779841
Internal energy at 298.15 K (Hartree): -421.772236
Enthalpy at 298.15 K (Hartree): -421.771292
Free energy at 298.15 K (Hartree): -421.812516
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1707.511602355
Atomization energy at 298.15 K (kcal/mol): -1717.8491856211
Atomization enthalpy at 298.15 K (kcal/mol): -1727.332101629
Atomization free energy at 298.15 K (kcal/mol): -1591.875498853