Molecule SMILES: COCC1(C)CC1CO
Rotational constants A, B, C (GHz): 2.7657, 0.83863, 0.72287
Dipole moment mu (Debye): 2.2265
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1664.0736
Zero-point vibrational energy (Hartree): 0.203021
Internal energy at 0 K (Hartree): -425.39566
Internal energy at 298.15 K (Hartree): -425.384578
Enthalpy at 298.15 K (Hartree): -425.383634
Free energy at 298.15 K (Hartree): -425.432308
Heat capacity at 298.15 K (cal/mol K): 39.441
Atomization energy at 0 K (kcal/mol): -2092.9157074841
Atomization energy at 298.15 K (kcal/mol): -2106.402758421
Atomization enthalpy at 298.15 K (kcal/mol): -2119.443650459
Atomization free energy at 298.15 K (kcal/mol): -1939.659811923