Molecule SMILES: CC(O)C1OCCC=C1
Rotational constants A, B, C (GHz): 3.16537, 1.15221, 0.89977
Dipole moment mu (Debye): 1.4732
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1332.695
Zero-point vibrational energy (Hartree): 0.182465
Internal energy at 0 K (Hartree): -424.233831
Internal energy at 298.15 K (Hartree): -424.224713
Enthalpy at 298.15 K (Hartree): -424.223769
Free energy at 298.15 K (Hartree): -424.267638
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1991.7091734371
Atomization energy at 298.15 K (kcal/mol): -2004.6515465621
Atomization enthalpy at 298.15 K (kcal/mol): -2016.50644659
Atomization free energy at 298.15 K (kcal/mol): -1850.041486579