Molecule SMILES: OCCC1OCC=C1
Rotational constants A, B, C (GHz): 5.54483, 1.068, 0.9629
Dipole moment mu (Debye): 0.995
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1211.3775
Zero-point vibrational energy (Hartree): 0.153498
Internal energy at 0 K (Hartree): -384.934958
Internal energy at 298.15 K (Hartree): -384.926641
Enthalpy at 298.15 K (Hartree): -384.925697
Free energy at 298.15 K (Hartree): -384.968487
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1708.354346942
Atomization energy at 298.15 K (kcal/mol): -1719.133069035
Atomization enthalpy at 298.15 K (kcal/mol): -1729.209608557
Atomization free energy at 298.15 K (kcal/mol): -1589.010292759