Molecule SMILES: CCCCOCCC=O
Rotational constants A, B, C (GHz): 10.57803, 0.38761, 0.38229
Dipole moment mu (Debye): 3.0152
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2833.3723
Zero-point vibrational energy (Hartree): 0.202248
Internal energy at 0 K (Hartree): -425.434146
Internal energy at 298.15 K (Hartree): -425.422629
Enthalpy at 298.15 K (Hartree): -425.421685
Free energy at 298.15 K (Hartree): -425.473166
Heat capacity at 298.15 K (cal/mol K): 38.602
Atomization energy at 0 K (kcal/mol): -2117.0660188581
Atomization energy at 298.15 K (kcal/mol): -2130.28010338
Atomization enthalpy at 298.15 K (kcal/mol): -2143.3209954181
Atomization free energy at 298.15 K (kcal/mol): -1965.298574645