Molecule SMILES: C1C2OC3C4OC3C4C12
Rotational constants A, B, C (GHz): 3.69732, 1.71673, 1.46791
Dipole moment mu (Debye): 2.0573
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 900.8971
Zero-point vibrational energy (Hartree): 0.138063
Internal energy at 0 K (Hartree): -421.738522
Internal energy at 298.15 K (Hartree): -421.732406
Enthalpy at 298.15 K (Hartree): -421.731462
Free energy at 298.15 K (Hartree): -421.768733
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1681.583557984
Atomization energy at 298.15 K (kcal/mol): -1692.8555021511
Atomization enthalpy at 298.15 K (kcal/mol): -1702.3384181591
Atomization free energy at 298.15 K (kcal/mol): -1564.4012723061