Molecule SMILES: CCCCCC(=O)OC
Rotational constants A, B, C (GHz): 7.02221, 0.47983, 0.45672
Dipole moment mu (Debye): 1.5175
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 2450.3517
Zero-point vibrational energy (Hartree): 0.203249
Internal energy at 0 K (Hartree): -425.475831
Internal energy at 298.15 K (Hartree): -425.46439
Enthalpy at 298.15 K (Hartree): -425.463446
Free energy at 298.15 K (Hartree): -425.514352
Heat capacity at 298.15 K (cal/mol K): 38.942
Atomization energy at 0 K (kcal/mol): -2143.2237315231
Atomization energy at 298.15 K (kcal/mol): -2156.4855067291
Atomization enthalpy at 298.15 K (kcal/mol): -2169.526398767
Atomization free energy at 298.15 K (kcal/mol): -1991.143160319