Molecule SMILES: COC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.91029, 1.08214, 0.91915
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1327.3405
Zero-point vibrational energy (Hartree): 0.183651
Internal energy at 0 K (Hartree): -387.077894
Internal energy at 298.15 K (Hartree): -387.069376
Enthalpy at 298.15 K (Hartree): -387.068432
Free energy at 298.15 K (Hartree): -387.111168
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2030.5331552671
Atomization energy at 298.15 K (kcal/mol): -2043.852661301
Atomization enthalpy at 298.15 K (kcal/mol): -2055.707561329
Atomization free energy at 298.15 K (kcal/mol): -1888.7870297841