Molecule SMILES: COC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.58021, 1.59019, 1.2252
Dipole moment mu (Debye): 1.021
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1109.686
Zero-point vibrational energy (Hartree): 0.18307
Internal energy at 0 K (Hartree): -387.082499
Internal energy at 298.15 K (Hartree): -387.074063
Enthalpy at 298.15 K (Hartree): -387.073118
Free energy at 298.15 K (Hartree): -387.115571
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -2033.422834212
Atomization energy at 298.15 K (kcal/mol): -2046.7937959841
Atomization enthalpy at 298.15 K (kcal/mol): -2058.648068503
Atomization free energy at 298.15 K (kcal/mol): -1891.549951911