Molecule SMILES: COC1(C)CC2CC1C2
Rotational constants A, B, C (GHz): 2.91862, 1.40792, 1.26537
Dipole moment mu (Debye): 0.9711
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1138.5063
Zero-point vibrational energy (Hartree): 0.206706
Internal energy at 0 K (Hartree): -388.275629
Internal energy at 298.15 K (Hartree): -388.267035
Enthalpy at 298.15 K (Hartree): -388.266091
Free energy at 298.15 K (Hartree): -388.30819
Heat capacity at 298.15 K (cal/mol K): 34.724
Atomization energy at 0 K (kcal/mol): -2154.271027468
Atomization energy at 298.15 K (kcal/mol): -2169.3199483061
Atomization enthalpy at 298.15 K (kcal/mol): -2182.360840344
Atomization free energy at 298.15 K (kcal/mol): -1998.706526296