Molecule SMILES: C1OC23CN4CC(C12)C34
Rotational constants A, B, C (GHz): 3.48337, 1.88163, 1.50261
Dipole moment mu (Debye): 2.0877
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 893.9481
Zero-point vibrational energy (Hartree): 0.150264
Internal energy at 0 K (Hartree): -401.848256
Internal energy at 298.15 K (Hartree): -401.842027
Enthalpy at 298.15 K (Hartree): -401.841083
Free energy at 298.15 K (Hartree): -401.878479
Heat capacity at 298.15 K (cal/mol K): 26.468
Atomization energy at 0 K (kcal/mol): -1738.171692095
Atomization energy at 298.15 K (kcal/mol): -1750.261280489
Atomization enthalpy at 298.15 K (kcal/mol): -1760.337192502
Atomization free energy at 298.15 K (kcal/mol): -1614.259372392