Molecule SMILES: CCCCC(C)OC=O
Rotational constants A, B, C (GHz): 2.19989, 0.75225, 0.58554
Dipole moment mu (Debye): 4.0465
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1953.7895
Zero-point vibrational energy (Hartree): 0.202734
Internal energy at 0 K (Hartree): -425.46784
Internal energy at 298.15 K (Hartree): -425.456571
Enthalpy at 298.15 K (Hartree): -425.455627
Free energy at 298.15 K (Hartree): -425.505928
Heat capacity at 298.15 K (cal/mol K): 39.055
Atomization energy at 0 K (kcal/mol): -2138.2093071041
Atomization energy at 298.15 K (kcal/mol): -2151.5790138581
Atomization enthalpy at 298.15 K (kcal/mol): -2164.619905896
Atomization free energy at 298.15 K (kcal/mol): -1985.8570245031