Molecule SMILES: O=COCCC1CO1
Rotational constants A, B, C (GHz): 7.36393, 0.75465, 0.74198
Dipole moment mu (Debye): 3.9076
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1474.9179
Zero-point vibrational energy (Hartree): 0.128833
Internal energy at 0 K (Hartree): -420.871272
Internal energy at 298.15 K (Hartree): -420.862829
Enthalpy at 298.15 K (Hartree): -420.861885
Free energy at 298.15 K (Hartree): -420.906044
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1532.057575919
Atomization energy at 298.15 K (kcal/mol): -1540.979498881
Atomization enthalpy at 298.15 K (kcal/mol): -1549.870046393
Atomization free energy at 298.15 K (kcal/mol): -1426.608453523