Molecule SMILES: OC1C2C3OC4C3C1C24
Rotational constants A, B, C (GHz): 3.74159, 1.70885, 1.5828
Dipole moment mu (Debye): 1.9624
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 871.7868
Zero-point vibrational energy (Hartree): 0.138486
Internal energy at 0 K (Hartree): -421.761034
Internal energy at 298.15 K (Hartree): -421.754899
Enthalpy at 298.15 K (Hartree): -421.753955
Free energy at 298.15 K (Hartree): -421.791291
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1695.7100405921
Atomization energy at 298.15 K (kcal/mol): -1706.970062088
Atomization enthalpy at 298.15 K (kcal/mol): -1716.452978096
Atomization free energy at 298.15 K (kcal/mol): -1578.5566203281