Molecule SMILES: C1OC23CC4OC(C12)C34
Rotational constants A, B, C (GHz): 3.49531, 1.89321, 1.51663
Dipole moment mu (Debye): 0.842
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 873.5724
Zero-point vibrational energy (Hartree): 0.137857
Internal energy at 0 K (Hartree): -421.738029
Internal energy at 298.15 K (Hartree): -421.731931
Enthalpy at 298.15 K (Hartree): -421.730987
Free energy at 298.15 K (Hartree): -421.768162
Heat capacity at 298.15 K (cal/mol K): 25.873
Atomization energy at 0 K (kcal/mol): -1681.274196047
Atomization energy at 298.15 K (kcal/mol): -1692.557435376
Atomization enthalpy at 298.15 K (kcal/mol): -1702.0403513841
Atomization free energy at 298.15 K (kcal/mol): -1564.042964667