Molecule SMILES: CCCCC(C)C=O
Rotational constants A, B, C (GHz): 4.58035, 0.75478, 0.68451
Dipole moment mu (Debye): 2.8303
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1693.4136
Zero-point vibrational energy (Hartree): 0.197533
Internal energy at 0 K (Hartree): -350.228897
Internal energy at 298.15 K (Hartree): -350.218428
Enthalpy at 298.15 K (Hartree): -350.217484
Free energy at 298.15 K (Hartree): -350.265575
Heat capacity at 298.15 K (cal/mol K): 36.114
Atomization energy at 0 K (kcal/mol): -2028.7943278281
Atomization energy at 298.15 K (kcal/mol): -2041.7774890381
Atomization enthalpy at 298.15 K (kcal/mol): -2054.22601258
Atomization free energy at 298.15 K (kcal/mol): -1884.9403996141