Molecule SMILES: CC1OCC(CO)=C1C
Rotational constants A, B, C (GHz): 2.69509, 1.17084, 0.88583
Dipole moment mu (Debye): 2.3914
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1361.4618
Zero-point vibrational energy (Hartree): 0.180976
Internal energy at 0 K (Hartree): -424.236517
Internal energy at 298.15 K (Hartree): -424.226457
Enthalpy at 298.15 K (Hartree): -424.225513
Free energy at 298.15 K (Hartree): -424.271839
Heat capacity at 298.15 K (cal/mol K): 36.346
Atomization energy at 0 K (kcal/mol): -1993.3946626111
Atomization energy at 298.15 K (kcal/mol): -2005.745922258
Atomization enthalpy at 298.15 K (kcal/mol): -2017.600822286
Atomization free energy at 298.15 K (kcal/mol): -1852.6776518881