Molecule SMILES: COC1(C)C2COCC12
Rotational constants A, B, C (GHz): 2.53018, 1.51635, 1.27255
Dipole moment mu (Debye): 2.2633
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1112.2189
Zero-point vibrational energy (Hartree): 0.18195
Internal energy at 0 K (Hartree): -424.204465
Internal energy at 298.15 K (Hartree): -424.195318
Enthalpy at 298.15 K (Hartree): -424.194374
Free energy at 298.15 K (Hartree): -424.238109
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -1973.2817441431
Atomization energy at 298.15 K (kcal/mol): -1986.205919507
Atomization enthalpy at 298.15 K (kcal/mol): -1998.060819535
Atomization free energy at 298.15 K (kcal/mol): -1831.5117733181