Molecule SMILES: CCC1(CO)CC1(C)O
Rotational constants A, B, C (GHz): 1.93195, 1.39485, 1.03159
Dipole moment mu (Debye): 0.99
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1301.2161
Zero-point vibrational energy (Hartree): 0.202522
Internal energy at 0 K (Hartree): -425.410479
Internal energy at 298.15 K (Hartree): -425.399406
Enthalpy at 298.15 K (Hartree): -425.398462
Free energy at 298.15 K (Hartree): -425.446197
Heat capacity at 298.15 K (cal/mol K): 41.134
Atomization energy at 0 K (kcal/mol): -2102.2147633551
Atomization energy at 298.15 K (kcal/mol): -2115.707461873
Atomization enthalpy at 298.15 K (kcal/mol): -2128.748353911
Atomization free energy at 298.15 K (kcal/mol): -1948.375284424