Molecule SMILES: C1CC2(O1)C1COCC21
Rotational constants A, B, C (GHz): 3.59614, 1.28567, 1.25326
Dipole moment mu (Debye): 0.2723
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1083.0423
Zero-point vibrational energy (Hartree): 0.160771
Internal energy at 0 K (Hartree): -422.990986
Internal energy at 298.15 K (Hartree): -422.983429
Enthalpy at 298.15 K (Hartree): -422.982485
Free energy at 298.15 K (Hartree): -423.023227
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1839.6643702461
Atomization energy at 298.15 K (kcal/mol): -1851.809179432
Atomization enthalpy at 298.15 K (kcal/mol): -1862.47808745
Atomization free energy at 298.15 K (kcal/mol): -1710.3849660661