Molecule SMILES: OCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.56955, 1.78039, 1.68058
Dipole moment mu (Debye): 2.6906
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 787.5945
Zero-point vibrational energy (Hartree): 0.11927
Internal energy at 0 K (Hartree): -362.528566
Internal energy at 298.15 K (Hartree): -362.522267
Enthalpy at 298.15 K (Hartree): -362.521323
Free energy at 298.15 K (Hartree): -362.55892
Heat capacity at 298.15 K (cal/mol K): 24.803
Atomization energy at 0 K (kcal/mol): -1441.7540107471
Atomization energy at 298.15 K (kcal/mol): -1451.1333877701
Atomization enthalpy at 298.15 K (kcal/mol): -1459.430939277
Atomization free energy at 298.15 K (kcal/mol): -1340.4219749