Molecule SMILES: CC(CCCO)CC=O
Rotational constants A, B, C (GHz): 5.6427, 0.49554, 0.47375
Dipole moment mu (Debye): 3.254
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 2273.7099
Zero-point vibrational energy (Hartree): 0.202299
Internal energy at 0 K (Hartree): -425.437105
Internal energy at 298.15 K (Hartree): -425.425577
Enthalpy at 298.15 K (Hartree): -425.424632
Free energy at 298.15 K (Hartree): -425.475516
Heat capacity at 298.15 K (cal/mol K): 39.652
Atomization energy at 0 K (kcal/mol): -2118.922817989
Atomization energy at 298.15 K (kcal/mol): -2132.129999912
Atomization enthalpy at 298.15 K (kcal/mol): -2145.170264441
Atomization free energy at 298.15 K (kcal/mol): -1966.7732207951