Molecule SMILES: CCCC(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.24783, 1.00047, 0.85825
Dipole moment mu (Debye): 4.0454
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1474.3102
Zero-point vibrational energy (Hartree): 0.178575
Internal energy at 0 K (Hartree): -461.367887
Internal energy at 298.15 K (Hartree): -461.356828
Enthalpy at 298.15 K (Hartree): -461.355884
Free energy at 298.15 K (Hartree): -461.404622
Heat capacity at 298.15 K (cal/mol K): 39.175
Atomization energy at 0 K (kcal/mol): -1939.1546671781
Atomization energy at 298.15 K (kcal/mol): -1950.878417825
Atomization enthalpy at 298.15 K (kcal/mol): -1962.7333178531
Atomization free energy at 298.15 K (kcal/mol): -1799.068303