Molecule SMILES: CCCCCC(=O)C=O
Rotational constants A, B, C (GHz): 4.4274, 0.53416, 0.4837
Dipole moment mu (Debye): 1.1937
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 2247.7695
Zero-point vibrational energy (Hartree): 0.178855
Internal energy at 0 K (Hartree): -424.258216
Internal energy at 298.15 K (Hartree): -424.247308
Enthalpy at 298.15 K (Hartree): -424.246364
Free energy at 298.15 K (Hartree): -424.295998
Heat capacity at 298.15 K (cal/mol K): 37.188
Atomization energy at 0 K (kcal/mol): -2007.0109804021
Atomization energy at 298.15 K (kcal/mol): -2018.8301124171
Atomization enthalpy at 298.15 K (kcal/mol): -2030.6850124451
Atomization free energy at 298.15 K (kcal/mol): -1867.8376418191