Molecule SMILES: CCC(CCC=O)OC
Rotational constants A, B, C (GHz): 3.12441, 0.69232, 0.59692
Dipole moment mu (Debye): 2.9394
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1895.7468
Zero-point vibrational energy (Hartree): 0.201924
Internal energy at 0 K (Hartree): -425.432609
Internal energy at 298.15 K (Hartree): -425.421102
Enthalpy at 298.15 K (Hartree): -425.420158
Free energy at 298.15 K (Hartree): -425.470834
Heat capacity at 298.15 K (cal/mol K): 39.384
Atomization energy at 0 K (kcal/mol): -2116.1015375251
Atomization energy at 298.15 K (kcal/mol): -2129.3218971371
Atomization enthalpy at 298.15 K (kcal/mol): -2142.3627891751
Atomization free energy at 298.15 K (kcal/mol): -1963.8352236571