Molecule SMILES: CCC(=O)CCOCC
Rotational constants A, B, C (GHz): 6.86997, 0.49915, 0.4735
Dipole moment mu (Debye): 1.5648
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 2388.4993
Zero-point vibrational energy (Hartree): 0.201799
Internal energy at 0 K (Hartree): -425.450191
Internal energy at 298.15 K (Hartree): -425.438499
Enthalpy at 298.15 K (Hartree): -425.437554
Free energy at 298.15 K (Hartree): -425.489396
Heat capacity at 298.15 K (cal/mol K): 39.496
Atomization energy at 0 K (kcal/mol): -2127.1344007631
Atomization energy at 298.15 K (kcal/mol): -2140.23867121
Atomization enthalpy at 298.15 K (kcal/mol): -2153.278935739
Atomization free energy at 298.15 K (kcal/mol): -1975.483045715