Molecule SMILES: CCC(C)CC(=O)OC
Rotational constants A, B, C (GHz): 4.37752, 0.67384, 0.6442
Dipole moment mu (Debye): 1.5026
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1864.3302
Zero-point vibrational energy (Hartree): 0.202975
Internal energy at 0 K (Hartree): -425.475335
Internal energy at 298.15 K (Hartree): -425.46399
Enthalpy at 298.15 K (Hartree): -425.463046
Free energy at 298.15 K (Hartree): -425.513164
Heat capacity at 298.15 K (cal/mol K): 39.509
Atomization energy at 0 K (kcal/mol): -2142.912487059
Atomization energy at 298.15 K (kcal/mol): -2156.2345031291
Atomization enthalpy at 298.15 K (kcal/mol): -2169.2753951671
Atomization free energy at 298.15 K (kcal/mol): -1990.3976796271