Molecule SMILES: N#CC12OCC3OC1C23
Rotational constants A, B, C (GHz): 3.81387, 1.52969, 1.29213
Dipole moment mu (Debye): 4.5672
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 937.3715
Zero-point vibrational energy (Hartree): 0.101831
Internal energy at 0 K (Hartree): -436.638222
Internal energy at 298.15 K (Hartree): -436.631693
Enthalpy at 298.15 K (Hartree): -436.630749
Free energy at 298.15 K (Hartree): -436.669171
Heat capacity at 298.15 K (cal/mol K): 25.547
Atomization energy at 0 K (kcal/mol): -1470.382853854
Atomization energy at 298.15 K (kcal/mol): -1478.729351063
Atomization enthalpy at 298.15 K (kcal/mol): -1486.433279056
Atomization free energy at 298.15 K (kcal/mol): -1373.412005557