Molecule SMILES: COC12COC1C2C
Rotational constants A, B, C (GHz): 3.12266, 1.80822, 1.44394
Dipole moment mu (Debye): 2.0825
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 940.8085
Zero-point vibrational energy (Hartree): 0.152169
Internal energy at 0 K (Hartree): -384.879278
Internal energy at 298.15 K (Hartree): -384.870979
Enthalpy at 298.15 K (Hartree): -384.870035
Free energy at 298.15 K (Hartree): -384.912005
Heat capacity at 298.15 K (cal/mol K): 30.271
Atomization energy at 0 K (kcal/mol): -1673.414645822
Atomization energy at 298.15 K (kcal/mol): -1684.204663077
Atomization enthalpy at 298.15 K (kcal/mol): -1694.281202599
Atomization free energy at 298.15 K (kcal/mol): -1553.5673294211