Molecule SMILES: COCCC1OCC1=O
Rotational constants A, B, C (GHz): 4.3574, 0.68936, 0.62286
Dipole moment mu (Debye): 1.8682
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1778.9811
Zero-point vibrational energy (Hartree): 0.156465
Internal energy at 0 K (Hartree): -460.143248
Internal energy at 298.15 K (Hartree): -460.133473
Enthalpy at 298.15 K (Hartree): -460.132529
Free energy at 298.15 K (Hartree): -460.179388
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1798.5342928411
Atomization energy at 298.15 K (kcal/mol): -1809.2866595561
Atomization enthalpy at 298.15 K (kcal/mol): -1819.955567574
Atomization free energy at 298.15 K (kcal/mol): -1671.4455225801