Molecule SMILES: COC1(C)C2C3CC1C23
Rotational constants A, B, C (GHz): 2.87922, 1.61647, 1.32759
Dipole moment mu (Debye): 1.1179
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1054.9324
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -387.033002
Internal energy at 298.15 K (Hartree): -387.024579
Enthalpy at 298.15 K (Hartree): -387.023635
Free energy at 298.15 K (Hartree): -387.06565
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -2002.3630212391
Atomization energy at 298.15 K (kcal/mol): -2015.7421406281
Atomization enthalpy at 298.15 K (kcal/mol): -2027.597040656
Atomization free energy at 298.15 K (kcal/mol): -1860.2240751221