Molecule SMILES: CCC(CC(C)C)C=O
Rotational constants A, B, C (GHz): 2.4048, 0.8798, 0.75443
Dipole moment mu (Debye): 2.5392
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1689.5534
Zero-point vibrational energy (Hartree): 0.225596
Internal energy at 0 K (Hartree): -389.518179
Internal energy at 298.15 K (Hartree): -389.506507
Enthalpy at 298.15 K (Hartree): -389.505563
Free energy at 298.15 K (Hartree): -389.55601
Heat capacity at 298.15 K (cal/mol K): 41.539
Atomization energy at 0 K (kcal/mol): -2306.130715504
Atomization energy at 298.15 K (kcal/mol): -2321.0252691281
Atomization enthalpy at 298.15 K (kcal/mol): -2335.252153176
Atomization free energy at 298.15 K (kcal/mol): -2140.5022249901