Molecule SMILES: CCCCCOCC=O
Rotational constants A, B, C (GHz): 11.482, 0.38002, 0.37295
Dipole moment mu (Debye): 3.045
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 2882.5223
Zero-point vibrational energy (Hartree): 0.201876
Internal energy at 0 K (Hartree): -425.432548
Internal energy at 298.15 K (Hartree): -425.420949
Enthalpy at 298.15 K (Hartree): -425.420004
Free energy at 298.15 K (Hartree): -425.471556
Heat capacity at 298.15 K (cal/mol K): 38.788
Atomization energy at 0 K (kcal/mol): -2116.0632594761
Atomization energy at 298.15 K (kcal/mol): -2129.2258882601
Atomization enthalpy at 298.15 K (kcal/mol): -2142.266152789
Atomization free energy at 298.15 K (kcal/mol): -1964.2882851551