Molecule SMILES: CC1OCC=C1C1CO1
Rotational constants A, B, C (GHz): 3.0805, 1.27619, 1.00407
Dipole moment mu (Debye): 2.2624
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1205.0748
Zero-point vibrational energy (Hartree): 0.158815
Internal energy at 0 K (Hartree): -423.006599
Internal energy at 298.15 K (Hartree): -422.998042
Enthalpy at 298.15 K (Hartree): -422.997098
Free energy at 298.15 K (Hartree): -423.0403
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1849.4616682631
Atomization energy at 298.15 K (kcal/mol): -1860.9789684491
Atomization enthalpy at 298.15 K (kcal/mol): -1871.647876467
Atomization free energy at 298.15 K (kcal/mol): -1721.0984272231