Molecule SMILES: CC1CCC2=C1OC=C2
Rotational constants A, B, C (GHz): 2.82046, 1.62951, 1.08822
Dipole moment mu (Debye): 0.6979
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1120.7594
Zero-point vibrational energy (Hartree): 0.161892
Internal energy at 0 K (Hartree): -385.931647
Internal energy at 298.15 K (Hartree): -385.923997
Enthalpy at 298.15 K (Hartree): -385.923053
Free energy at 298.15 K (Hartree): -385.963775
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1939.1044664581
Atomization energy at 298.15 K (kcal/mol): -1951.1915448161
Atomization enthalpy at 298.15 K (kcal/mol): -1961.860452834
Atomization free energy at 298.15 K (kcal/mol): -1810.0101774331