Molecule SMILES: C1OC23C4CC2OC13C4
Rotational constants A, B, C (GHz): 3.00267, 1.96688, 1.84404
Dipole moment mu (Debye): 1.3646
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 836.9254
Zero-point vibrational energy (Hartree): 0.137428
Internal energy at 0 K (Hartree): -421.710806
Internal energy at 298.15 K (Hartree): -421.704567
Enthalpy at 298.15 K (Hartree): -421.703623
Free energy at 298.15 K (Hartree): -421.740958
Heat capacity at 298.15 K (cal/mol K): 26.429
Atomization energy at 0 K (kcal/mol): -1664.1915185401
Atomization energy at 298.15 K (kcal/mol): -1675.3862791001
Atomization enthalpy at 298.15 K (kcal/mol): -1684.869195108
Atomization free energy at 298.15 K (kcal/mol): -1546.9722098311