Molecule SMILES: CCCCC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.59495, 0.61451, 0.58055
Dipole moment mu (Debye): 2.4976
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 2071.9032
Zero-point vibrational energy (Hartree): 0.225497
Internal energy at 0 K (Hartree): -389.529057
Internal energy at 298.15 K (Hartree): -389.517106
Enthalpy at 298.15 K (Hartree): -389.516162
Free energy at 298.15 K (Hartree): -389.567833
Heat capacity at 298.15 K (cal/mol K): 41.756
Atomization energy at 0 K (kcal/mol): -2312.9567584061
Atomization energy at 298.15 K (kcal/mol): -2327.6762370191
Atomization enthalpy at 298.15 K (kcal/mol): -2341.903121067
Atomization free energy at 298.15 K (kcal/mol): -2147.9212638971