Molecule SMILES: COC1COC2CC12O
Rotational constants A, B, C (GHz): 2.47621, 1.47032, 1.10494
Dipole moment mu (Debye): 2.0085
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1148.9819
Zero-point vibrational energy (Hartree): 0.158168
Internal energy at 0 K (Hartree): -460.125803
Internal energy at 298.15 K (Hartree): -460.116984
Enthalpy at 298.15 K (Hartree): -460.11604
Free energy at 298.15 K (Hartree): -460.159304
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1787.5873983361
Atomization energy at 298.15 K (kcal/mol): -1798.939663655
Atomization enthalpy at 298.15 K (kcal/mol): -1809.608571673
Atomization free energy at 298.15 K (kcal/mol): -1658.8426318241