Molecule SMILES: CC1CC1(O)COC=O
Rotational constants A, B, C (GHz): 4.38954, 0.80703, 0.76515
Dipole moment mu (Debye): 3.5257
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1521.6816
Zero-point vibrational energy (Hartree): 0.156512
Internal energy at 0 K (Hartree): -460.170315
Internal energy at 298.15 K (Hartree): -460.160432
Enthalpy at 298.15 K (Hartree): -460.159487
Free energy at 298.15 K (Hartree): -460.20583
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1815.5190789441
Atomization energy at 298.15 K (kcal/mol): -1826.203674687
Atomization enthalpy at 298.15 K (kcal/mol): -1836.8719551961
Atomization free energy at 298.15 K (kcal/mol): -1688.038115558