Molecule SMILES: C1C2COC3COC12C3
Rotational constants A, B, C (GHz): 2.40745, 2.24744, 1.5643
Dipole moment mu (Debye): 1.0768
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 907.3732
Zero-point vibrational energy (Hartree): 0.162314
Internal energy at 0 K (Hartree): -422.992654
Internal energy at 298.15 K (Hartree): -422.986021
Enthalpy at 298.15 K (Hartree): -422.985077
Free energy at 298.15 K (Hartree): -423.023171
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1840.7110552581
Atomization energy at 298.15 K (kcal/mol): -1853.43568276
Atomization enthalpy at 298.15 K (kcal/mol): -1864.104590778
Atomization free energy at 298.15 K (kcal/mol): -1710.349825562