Molecule SMILES: CC(C)CCC(=O)OC
Rotational constants A, B, C (GHz): 4.35791, 0.62229, 0.56542
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 2033.8625
Zero-point vibrational energy (Hartree): 0.202722
Internal energy at 0 K (Hartree): -425.475811
Internal energy at 298.15 K (Hartree): -425.464374
Enthalpy at 298.15 K (Hartree): -425.463429
Free energy at 298.15 K (Hartree): -425.514493
Heat capacity at 298.15 K (cal/mol K): 39.559
Atomization energy at 0 K (kcal/mol): -2143.2111813431
Atomization energy at 298.15 K (kcal/mol): -2156.4754665851
Atomization enthalpy at 298.15 K (kcal/mol): -2169.515731114
Atomization free energy at 298.15 K (kcal/mol): -1991.231639088