Molecule SMILES: CCCC1(CO)CC1C
Rotational constants A, B, C (GHz): 1.63131, 1.30629, 0.83572
Dipole moment mu (Debye): 1.3709
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1525.9816
Zero-point vibrational energy (Hartree): 0.226987
Internal energy at 0 K (Hartree): -389.483057
Internal energy at 298.15 K (Hartree): -389.471811
Enthalpy at 298.15 K (Hartree): -389.470866
Free energy at 298.15 K (Hartree): -389.519685
Heat capacity at 298.15 K (cal/mol K): 41.197
Atomization energy at 0 K (kcal/mol): -2284.091344406
Atomization energy at 298.15 K (kcal/mol): -2299.2532168641
Atomization enthalpy at 298.15 K (kcal/mol): -2313.479473403
Atomization free energy at 298.15 K (kcal/mol): -2117.707960565