Molecule SMILES: CC1OCC=CC(C)=C1
Rotational constants A, B, C (GHz): 2.23286, 1.51345, 0.95862
Dipole moment mu (Debye): 1.0649
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1286.2293
Zero-point vibrational energy (Hartree): 0.182258
Internal energy at 0 K (Hartree): -387.102255
Internal energy at 298.15 K (Hartree): -387.093225
Enthalpy at 298.15 K (Hartree): -387.092281
Free energy at 298.15 K (Hartree): -387.135726
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -2045.8199020161
Atomization energy at 298.15 K (kcal/mol): -2058.818123442
Atomization enthalpy at 298.15 K (kcal/mol): -2070.67302347
Atomization free energy at 298.15 K (kcal/mol): -1904.197395806