Molecule SMILES: CC(CO)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.05296, 1.17264, 0.96479
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1413.7637
Zero-point vibrational energy (Hartree): 0.226682
Internal energy at 0 K (Hartree): -389.482488
Internal energy at 298.15 K (Hartree): -389.471283
Enthalpy at 298.15 K (Hartree): -389.470339
Free energy at 298.15 K (Hartree): -389.5183
Heat capacity at 298.15 K (cal/mol K): 41.843
Atomization energy at 0 K (kcal/mol): -2283.734291785
Atomization energy at 298.15 K (kcal/mol): -2298.9218921121
Atomization enthalpy at 298.15 K (kcal/mol): -2313.14877616
Atomization free energy at 298.15 K (kcal/mol): -2116.8388606