Molecule SMILES: CC(C)CCC(C)C=O
Rotational constants A, B, C (GHz): 3.16998, 0.6183, 0.59321
Dipole moment mu (Debye): 2.8056
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 2025.8463
Zero-point vibrational energy (Hartree): 0.225437
Internal energy at 0 K (Hartree): -389.517272
Internal energy at 298.15 K (Hartree): -389.505501
Enthalpy at 298.15 K (Hartree): -389.504557
Free energy at 298.15 K (Hartree): -389.555751
Heat capacity at 298.15 K (cal/mol K): 41.593
Atomization energy at 0 K (kcal/mol): -2305.5615648411
Atomization energy at 298.15 K (kcal/mol): -2320.3939950741
Atomization enthalpy at 298.15 K (kcal/mol): -2334.620879122
Atomization free energy at 298.15 K (kcal/mol): -2140.3397001591