Molecule SMILES: CC(O)CCCC1CO1
Rotational constants A, B, C (GHz): 5.03103, 0.52765, 0.51213
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 2205.1191
Zero-point vibrational energy (Hartree): 0.2034
Internal energy at 0 K (Hartree): -425.40887
Internal energy at 298.15 K (Hartree): -425.398141
Enthalpy at 298.15 K (Hartree): -425.397196
Free energy at 298.15 K (Hartree): -425.445862
Heat capacity at 298.15 K (cal/mol K): 38.493
Atomization energy at 0 K (kcal/mol): -2101.2051013741
Atomization energy at 298.15 K (kcal/mol): -2114.913662988
Atomization enthalpy at 298.15 K (kcal/mol): -2127.953927517
Atomization free energy at 298.15 K (kcal/mol): -1948.165068909