Molecule SMILES: COCC1(CO1)COC
Rotational constants A, B, C (GHz): 2.69617, 0.95, 0.79983
Dipole moment mu (Debye): 3.4182
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1526.1312
Zero-point vibrational energy (Hartree): 0.179203
Internal energy at 0 K (Hartree): -461.308074
Internal energy at 298.15 K (Hartree): -461.297535
Enthalpy at 298.15 K (Hartree): -461.296591
Free energy at 298.15 K (Hartree): -461.344732
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1901.6214713611
Atomization energy at 298.15 K (kcal/mol): -1913.671526688
Atomization enthalpy at 298.15 K (kcal/mol): -1925.526426716
Atomization free energy at 298.15 K (kcal/mol): -1761.4867889901