Molecule SMILES: O=CCCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.78814, 0.91385, 0.75214
Dipole moment mu (Debye): 3.6244
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1470.9389
Zero-point vibrational energy (Hartree): 0.132115
Internal energy at 0 K (Hartree): -458.956956
Internal energy at 298.15 K (Hartree): -458.947472
Enthalpy at 298.15 K (Hartree): -458.946528
Free energy at 298.15 K (Hartree): -458.992876
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1681.9770061271
Atomization energy at 298.15 K (kcal/mol): -1691.1348724731
Atomization enthalpy at 298.15 K (kcal/mol): -1700.6177884811
Atomization free energy at 298.15 K (kcal/mol): -1568.1211456581