Molecule SMILES: CCC(C)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.25457, 0.83705, 0.72597
Dipole moment mu (Debye): 2.2942
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1609.6707
Zero-point vibrational energy (Hartree): 0.178712
Internal energy at 0 K (Hartree): -424.262194
Internal energy at 298.15 K (Hartree): -424.251312
Enthalpy at 298.15 K (Hartree): -424.250368
Free energy at 298.15 K (Hartree): -424.299715
Heat capacity at 298.15 K (cal/mol K): 37.695
Atomization energy at 0 K (kcal/mol): -2009.5072112041
Atomization energy at 298.15 K (kcal/mol): -2021.342658453
Atomization enthalpy at 298.15 K (kcal/mol): -2033.197558481
Atomization free energy at 298.15 K (kcal/mol): -1870.1700927721