Molecule SMILES: C(COCCO)C=O
Rotational constants A, B, C (GHz): 7.81918, 0.6445, 0.62055
Dipole moment mu (Debye): 1.5179
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1733.3413
Zero-point vibrational energy (Hartree): 0.151052
Internal energy at 0 K (Hartree): -422.068015
Internal energy at 298.15 K (Hartree): -422.058418
Enthalpy at 298.15 K (Hartree): -422.057474
Free energy at 298.15 K (Hartree): -422.104194
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1655.1729591921
Atomization energy at 298.15 K (kcal/mol): -1665.147842256
Atomization enthalpy at 298.15 K (kcal/mol): -1675.224381778
Atomization free energy at 298.15 K (kcal/mol): -1537.235780187