Molecule SMILES: COC12COC1(C)C2C
Rotational constants A, B, C (GHz): 2.17728, 1.5317, 1.18077
Dipole moment mu (Debye): 1.9206
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1176.3813
Zero-point vibrational energy (Hartree): 0.179705
Internal energy at 0 K (Hartree): -424.176652
Internal energy at 298.15 K (Hartree): -424.166701
Enthalpy at 298.15 K (Hartree): -424.165757
Free energy at 298.15 K (Hartree): -424.211127
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1955.828836326
Atomization energy at 298.15 K (kcal/mol): -1968.2484944541
Atomization enthalpy at 298.15 K (kcal/mol): -1980.103394482
Atomization free energy at 298.15 K (kcal/mol): -1814.58032548