Molecule SMILES: CC1OCC2=C1CCC2
Rotational constants A, B, C (GHz): 2.81952, 1.44256, 1.0335
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1209.2908
Zero-point vibrational energy (Hartree): 0.184247
Internal energy at 0 K (Hartree): -387.11472
Internal energy at 298.15 K (Hartree): -387.106279
Enthalpy at 298.15 K (Hartree): -387.105335
Free energy at 298.15 K (Hartree): -387.147921
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -2053.641801701
Atomization energy at 298.15 K (kcal/mol): -2067.009625928
Atomization enthalpy at 298.15 K (kcal/mol): -2078.864525956
Atomization free energy at 298.15 K (kcal/mol): -1911.849868061