Molecule SMILES: CC(C)C(=O)CCC=O
Rotational constants A, B, C (GHz): 4.0401, 0.64068, 0.60704
Dipole moment mu (Debye): 3.4239
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1882.968
Zero-point vibrational energy (Hartree): 0.17833
Internal energy at 0 K (Hartree): -424.265468
Internal energy at 298.15 K (Hartree): -424.254471
Enthalpy at 298.15 K (Hartree): -424.253527
Free energy at 298.15 K (Hartree): -424.303291
Heat capacity at 298.15 K (cal/mol K): 37.798
Atomization energy at 0 K (kcal/mol): -2011.5616756701
Atomization energy at 298.15 K (kcal/mol): -2023.3249593841
Atomization enthalpy at 298.15 K (kcal/mol): -2035.1798594121
Atomization free energy at 298.15 K (kcal/mol): -1872.414064956