Molecule SMILES: COCC1CC(CO)C1
Rotational constants A, B, C (GHz): 5.4713, 0.59961, 0.58189
Dipole moment mu (Debye): 1.547
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1975.1523
Zero-point vibrational energy (Hartree): 0.204331
Internal energy at 0 K (Hartree): -425.398739
Internal energy at 298.15 K (Hartree): -425.388243
Enthalpy at 298.15 K (Hartree): -425.387299
Free energy at 298.15 K (Hartree): -425.435283
Heat capacity at 298.15 K (cal/mol K): 37.424
Atomization energy at 0 K (kcal/mol): -2094.847807695
Atomization energy at 298.15 K (kcal/mol): -2108.7025789061
Atomization enthalpy at 298.15 K (kcal/mol): -2121.743470944
Atomization free energy at 298.15 K (kcal/mol): -1941.5266511981