Molecule SMILES: C1OC1C1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.74495, 1.30788, 1.18279
Dipole moment mu (Debye): 2.9639
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1061.0068
Zero-point vibrational energy (Hartree): 0.135183
Internal energy at 0 K (Hartree): -421.706987
Internal energy at 298.15 K (Hartree): -421.699699
Enthalpy at 298.15 K (Hartree): -421.698755
Free energy at 298.15 K (Hartree): -421.739446
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1661.7950616691
Atomization energy at 298.15 K (kcal/mol): -1672.3315652881
Atomization enthalpy at 298.15 K (kcal/mol): -1681.814481296
Atomization free energy at 298.15 K (kcal/mol): -1546.023416223