Molecule SMILES: COC1OCC2CCC12
Rotational constants A, B, C (GHz): 2.58575, 1.55544, 1.23114
Dipole moment mu (Debye): 0.4531
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1112.0461
Zero-point vibrational energy (Hartree): 0.184171
Internal energy at 0 K (Hartree): -424.216775
Internal energy at 298.15 K (Hartree): -424.208373
Enthalpy at 298.15 K (Hartree): -424.207429
Free energy at 298.15 K (Hartree): -424.250143
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1981.006379933
Atomization energy at 298.15 K (kcal/mol): -1994.398049502
Atomization enthalpy at 298.15 K (kcal/mol): -2006.25294953
Atomization free energy at 298.15 K (kcal/mol): -1839.063216624