Molecule SMILES: OC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 3.16323, 2.23259, 2.13805
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 764.9042
Zero-point vibrational energy (Hartree): 0.156844
Internal energy at 0 K (Hartree): -347.812246
Internal energy at 298.15 K (Hartree): -347.805751
Enthalpy at 298.15 K (Hartree): -347.804806
Free energy at 298.15 K (Hartree): -347.84232
Heat capacity at 298.15 K (cal/mol K): 27.042
Atomization energy at 0 K (kcal/mol): -1768.0273152971
Atomization energy at 298.15 K (kcal/mol): -1779.949986297
Atomization enthalpy at 298.15 K (kcal/mol): -1790.02589831
Atomization free energy at 298.15 K (kcal/mol): -1646.771241191