Molecule SMILES: CCCCC(=O)C(C)C
Rotational constants A, B, C (GHz): 4.02078, 0.59896, 0.57369
Dipole moment mu (Debye): 2.419
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 2118.7207
Zero-point vibrational energy (Hartree): 0.225728
Internal energy at 0 K (Hartree): -389.531348
Internal energy at 298.15 K (Hartree): -389.519516
Enthalpy at 298.15 K (Hartree): -389.518571
Free energy at 298.15 K (Hartree): -389.569969
Heat capacity at 298.15 K (cal/mol K): 41.625
Atomization energy at 0 K (kcal/mol): -2314.394381525
Atomization energy at 298.15 K (kcal/mol): -2329.1885337091
Atomization enthalpy at 298.15 K (kcal/mol): -2343.414790248
Atomization free energy at 298.15 K (kcal/mol): -2149.2616231211