Molecule SMILES: CC1OCCC(O)C=C1
Rotational constants A, B, C (GHz): 3.06485, 1.17129, 0.8968
Dipole moment mu (Debye): 1.8659
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1326.4364
Zero-point vibrational energy (Hartree): 0.182375
Internal energy at 0 K (Hartree): -424.224516
Internal energy at 298.15 K (Hartree): -424.215491
Enthalpy at 298.15 K (Hartree): -424.214547
Free energy at 298.15 K (Hartree): -424.2582
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -1985.8639271021
Atomization energy at 298.15 K (kcal/mol): -1998.8646585641
Atomization enthalpy at 298.15 K (kcal/mol): -2010.719558592
Atomization free energy at 298.15 K (kcal/mol): -1844.1190566371