Molecule SMILES: COC1(C)CC1(C)CO
Rotational constants A, B, C (GHz): 2.55464, 1.20445, 0.97384
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1330.1853
Zero-point vibrational energy (Hartree): 0.202536
Internal energy at 0 K (Hartree): -425.401823
Internal energy at 298.15 K (Hartree): -425.390928
Enthalpy at 298.15 K (Hartree): -425.389984
Free energy at 298.15 K (Hartree): -425.437025
Heat capacity at 298.15 K (cal/mol K): 40.509
Atomization energy at 0 K (kcal/mol): -2096.7830454511
Atomization energy at 298.15 K (kcal/mol): -2110.387440571
Atomization enthalpy at 298.15 K (kcal/mol): -2123.428332609
Atomization free energy at 298.15 K (kcal/mol): -1942.619771876