Molecule SMILES: COC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.15479, 1.43016, 1.31196
Dipole moment mu (Debye): 1.1858
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1081.2184
Zero-point vibrational energy (Hartree): 0.184508
Internal energy at 0 K (Hartree): -387.089685
Internal energy at 298.15 K (Hartree): -387.081801
Enthalpy at 298.15 K (Hartree): -387.080857
Free energy at 298.15 K (Hartree): -387.121781
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -2037.932113886
Atomization energy at 298.15 K (kcal/mol): -2051.649460626
Atomization enthalpy at 298.15 K (kcal/mol): -2063.504360654
Atomization free energy at 298.15 K (kcal/mol): -1895.446782801