Molecule SMILES: COCC1C2COCC12
Rotational constants A, B, C (GHz): 3.14294, 1.05717, 1.00176
Dipole moment mu (Debye): 1.109
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1316.1236
Zero-point vibrational energy (Hartree): 0.183356
Internal energy at 0 K (Hartree): -424.200695
Internal energy at 298.15 K (Hartree): -424.191802
Enthalpy at 298.15 K (Hartree): -424.190858
Free energy at 298.15 K (Hartree): -424.235159
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1970.9160352131
Atomization energy at 298.15 K (kcal/mol): -1983.999597863
Atomization enthalpy at 298.15 K (kcal/mol): -1995.854497891
Atomization free energy at 298.15 K (kcal/mol): -1829.660621768