Molecule SMILES: O=C1CC2OCCC2=C1
Rotational constants A, B, C (GHz): 4.21837, 1.24278, 1.00516
Dipole moment mu (Debye): 3.9677
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1142.6934
Zero-point vibrational energy (Hartree): 0.137845
Internal energy at 0 K (Hartree): -421.863562
Internal energy at 298.15 K (Hartree): -421.856325
Enthalpy at 298.15 K (Hartree): -421.855381
Free energy at 298.15 K (Hartree): -421.895566
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1760.0472833441
Atomization energy at 298.15 K (kcal/mol): -1770.6157899221
Atomization enthalpy at 298.15 K (kcal/mol): -1780.0987059301
Atomization free energy at 298.15 K (kcal/mol): -1643.990121303