Molecule SMILES: COC1(C)C2CC1C2C
Rotational constants A, B, C (GHz): 2.78444, 1.39652, 1.12072
Dipole moment mu (Debye): 1.1177
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1207.5992
Zero-point vibrational energy (Hartree): 0.204773
Internal energy at 0 K (Hartree): -388.222855
Internal energy at 298.15 K (Hartree): -388.213316
Enthalpy at 298.15 K (Hartree): -388.212372
Free energy at 298.15 K (Hartree): -388.256894
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2121.154867502
Atomization energy at 298.15 K (kcal/mol): -2135.6107923351
Atomization enthalpy at 298.15 K (kcal/mol): -2148.651684373
Atomization free energy at 298.15 K (kcal/mol): -1966.5178246321