Molecule SMILES: OC1COCC2COC12
Rotational constants A, B, C (GHz): 2.2404, 1.87584, 1.17685
Dipole moment mu (Debye): 1.5713
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1059.1796
Zero-point vibrational energy (Hartree): 0.161127
Internal energy at 0 K (Hartree): -460.132579
Internal energy at 298.15 K (Hartree): -460.124728
Enthalpy at 298.15 K (Hartree): -460.123784
Free energy at 298.15 K (Hartree): -460.164905
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1791.8393993201
Atomization energy at 298.15 K (kcal/mol): -1803.799093351
Atomization enthalpy at 298.15 K (kcal/mol): -1814.468001369
Atomization free energy at 298.15 K (kcal/mol): -1662.357309733