Molecule SMILES: O=COCC1CCCO1
Rotational constants A, B, C (GHz): 3.98149, 0.88605, 0.76206
Dipole moment mu (Debye): 5.4237
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1476.0508
Zero-point vibrational energy (Hartree): 0.159607
Internal energy at 0 K (Hartree): -460.190797
Internal energy at 298.15 K (Hartree): -460.18184
Enthalpy at 298.15 K (Hartree): -460.180896
Free energy at 298.15 K (Hartree): -460.226234
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1828.3717182821
Atomization energy at 298.15 K (kcal/mol): -1839.6373873591
Atomization enthalpy at 298.15 K (kcal/mol): -1850.306295377
Atomization free energy at 298.15 K (kcal/mol): -1700.8418091941