Molecule SMILES: CCCCC(=O)CCC
Rotational constants A, B, C (GHz): 6.32255, 0.48516, 0.45944
Dipole moment mu (Debye): 2.3845
Isotropic polarizability alpha (Bohr^3): 91
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 2510.7408
Zero-point vibrational energy (Hartree): 0.225766
Internal energy at 0 K (Hartree): -389.531929
Internal energy at 298.15 K (Hartree): -389.520031
Enthalpy at 298.15 K (Hartree): -389.519087
Free energy at 298.15 K (Hartree): -389.571135
Heat capacity at 298.15 K (cal/mol K): 41.133
Atomization energy at 0 K (kcal/mol): -2314.758964254
Atomization energy at 298.15 K (kcal/mol): -2329.5117008441
Atomization enthalpy at 298.15 K (kcal/mol): -2343.738584892
Atomization free energy at 298.15 K (kcal/mol): -2149.9932986151