Molecule SMILES: COC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.25555, 1.2951, 1.05633
Dipole moment mu (Debye): 0.9353
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1211.3657
Zero-point vibrational energy (Hartree): 0.183689
Internal energy at 0 K (Hartree): -387.077662
Internal energy at 298.15 K (Hartree): -387.069248
Enthalpy at 298.15 K (Hartree): -387.068303
Free energy at 298.15 K (Hartree): -387.111005
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -2030.387573179
Atomization energy at 298.15 K (kcal/mol): -2043.7723401491
Atomization enthalpy at 298.15 K (kcal/mol): -2055.626612668
Atomization free energy at 298.15 K (kcal/mol): -1888.6847458171