Molecule SMILES: COC1CC2(O)C(C)C12
Rotational constants A, B, C (GHz): 2.75574, 1.21917, 1.0079
Dipole moment mu (Debye): 1.2471
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1269.8274
Zero-point vibrational energy (Hartree): 0.180653
Internal energy at 0 K (Hartree): -424.183041
Internal energy at 298.15 K (Hartree): -424.173361
Enthalpy at 298.15 K (Hartree): -424.172417
Free energy at 298.15 K (Hartree): -424.217184
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -1959.8379913271
Atomization energy at 298.15 K (kcal/mol): -1972.4277043941
Atomization enthalpy at 298.15 K (kcal/mol): -1984.282604422
Atomization free energy at 298.15 K (kcal/mol): -1818.381147493