Molecule SMILES: C1OC23CN4C(CC124)C3
Rotational constants A, B, C (GHz): 2.95992, 2.03237, 1.86574
Dipole moment mu (Debye): 1.081
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 837.9371
Zero-point vibrational energy (Hartree): 0.150401
Internal energy at 0 K (Hartree): -401.830633
Internal energy at 298.15 K (Hartree): -401.824567
Enthalpy at 298.15 K (Hartree): -401.823623
Free energy at 298.15 K (Hartree): -401.860528
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1727.113100988
Atomization energy at 298.15 K (kcal/mol): -1739.3049733491
Atomization enthalpy at 298.15 K (kcal/mol): -1749.380885362
Atomization free energy at 298.15 K (kcal/mol): -1602.994958333