Molecule SMILES: CCCC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.30658, 0.97624, 0.75555
Dipole moment mu (Debye): 0.8872
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1535.3145
Zero-point vibrational energy (Hartree): 0.15553
Internal energy at 0 K (Hartree): -460.183936
Internal energy at 298.15 K (Hartree): -460.173498
Enthalpy at 298.15 K (Hartree): -460.172554
Free energy at 298.15 K (Hartree): -460.220336
Heat capacity at 298.15 K (cal/mol K): 36.192
Atomization energy at 0 K (kcal/mol): -1824.0663790331
Atomization energy at 298.15 K (kcal/mol): -1834.402707281
Atomization enthalpy at 298.15 K (kcal/mol): -1845.071615299
Atomization free energy at 298.15 K (kcal/mol): -1697.140761112