Molecule SMILES: CC(C)CCCOC=O
Rotational constants A, B, C (GHz): 4.75623, 0.50107, 0.47076
Dipole moment mu (Debye): 4.2585
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 2331.893
Zero-point vibrational energy (Hartree): 0.203102
Internal energy at 0 K (Hartree): -425.461774
Internal energy at 298.15 K (Hartree): -425.450582
Enthalpy at 298.15 K (Hartree): -425.449638
Free energy at 298.15 K (Hartree): -425.500025
Heat capacity at 298.15 K (cal/mol K): 38.801
Atomization energy at 0 K (kcal/mol): -2134.4028375101
Atomization energy at 298.15 K (kcal/mol): -2147.8208624571
Atomization enthalpy at 298.15 K (kcal/mol): -2160.861754495
Atomization free energy at 298.15 K (kcal/mol): -1982.1528388761