Molecule SMILES: CCCC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.29873, 0.95074, 0.74314
Dipole moment mu (Debye): 1.7967
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1605.6209
Zero-point vibrational energy (Hartree): 0.178263
Internal energy at 0 K (Hartree): -424.265317
Internal energy at 298.15 K (Hartree): -424.254312
Enthalpy at 298.15 K (Hartree): -424.253368
Free energy at 298.15 K (Hartree): -424.302546
Heat capacity at 298.15 K (cal/mol K): 37.953
Atomization energy at 0 K (kcal/mol): -2011.4669218111
Atomization energy at 298.15 K (kcal/mol): -2023.2251854531
Atomization enthalpy at 298.15 K (kcal/mol): -2035.0800854811
Atomization free energy at 298.15 K (kcal/mol): -1871.9465707511