Molecule SMILES: O=CC1OCC=C1
Rotational constants A, B, C (GHz): 5.26608, 2.324, 1.98515
Dipole moment mu (Debye): 3.2989
Isotropic polarizability alpha (Bohr^3): 56.06
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 661.7507
Zero-point vibrational energy (Hartree): 0.101195
Internal energy at 0 K (Hartree): -344.454928
Internal energy at 298.15 K (Hartree): -344.448616
Enthalpy at 298.15 K (Hartree): -344.447672
Free energy at 298.15 K (Hartree): -344.485643
Heat capacity at 298.15 K (cal/mol K): 22.144
Atomization energy at 0 K (kcal/mol): -1311.664492448
Atomization energy at 298.15 K (kcal/mol): -1319.257978857
Atomization enthalpy at 298.15 K (kcal/mol): -1326.370165863
Atomization free energy at 298.15 K (kcal/mol): -1226.423669888