Molecule SMILES: O1C2C1C13OC4C1C2C34
Rotational constants A, B, C (GHz): 4.00252, 1.9203, 1.66228
Dipole moment mu (Debye): 2.5284
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 799.6398
Zero-point vibrational energy (Hartree): 0.113509
Internal energy at 0 K (Hartree): -420.468827
Internal energy at 298.15 K (Hartree): -420.463351
Enthalpy at 298.15 K (Hartree): -420.462407
Free energy at 298.15 K (Hartree): -420.498318
Heat capacity at 298.15 K (cal/mol K): 23.998
Atomization energy at 0 K (kcal/mol): -1512.690138143
Atomization energy at 298.15 K (kcal/mol): -1522.586582582
Atomization enthalpy at 298.15 K (kcal/mol): -1530.88350658
Atomization free energy at 298.15 K (kcal/mol): -1408.427007757