Molecule SMILES: CC(CO)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.65646, 1.01558, 0.94543
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1429.1165
Zero-point vibrational energy (Hartree): 0.227878
Internal energy at 0 K (Hartree): -389.48209
Internal energy at 298.15 K (Hartree): -389.471508
Enthalpy at 298.15 K (Hartree): -389.470564
Free energy at 298.15 K (Hartree): -389.517219
Heat capacity at 298.15 K (cal/mol K): 40.168
Atomization energy at 0 K (kcal/mol): -2283.4845432031
Atomization energy at 298.15 K (kcal/mol): -2299.063081637
Atomization enthalpy at 298.15 K (kcal/mol): -2313.289965685
Atomization free energy at 298.15 K (kcal/mol): -2116.160523371