Molecule SMILES: COC1CC11COC1
Rotational constants A, B, C (GHz): 3.5413, 1.52125, 1.28685
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1004.5067
Zero-point vibrational energy (Hartree): 0.152696
Internal energy at 0 K (Hartree): -384.881342
Internal energy at 298.15 K (Hartree): -384.873189
Enthalpy at 298.15 K (Hartree): -384.872245
Free energy at 298.15 K (Hartree): -384.914245
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1674.7098243981
Atomization energy at 298.15 K (kcal/mol): -1685.5914579671
Atomization enthalpy at 298.15 K (kcal/mol): -1695.667997489
Atomization free energy at 298.15 K (kcal/mol): -1554.972949581