Molecule SMILES: OCCC1OCCC1=O
Rotational constants A, B, C (GHz): 2.9026, 0.98554, 0.80633
Dipole moment mu (Debye): 2.5632
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1428.5354
Zero-point vibrational energy (Hartree): 0.158345
Internal energy at 0 K (Hartree): -460.178147
Internal energy at 298.15 K (Hartree): -460.168861
Enthalpy at 298.15 K (Hartree): -460.167917
Free energy at 298.15 K (Hartree): -460.213211
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1820.4337294321
Atomization energy at 298.15 K (kcal/mol): -1831.492948048
Atomization enthalpy at 298.15 K (kcal/mol): -1842.161856066
Atomization free energy at 298.15 K (kcal/mol): -1692.669759487