Molecule SMILES: C1OC23CCC4C2NC134
Rotational constants A, B, C (GHz): 2.86456, 2.15234, 1.64987
Dipole moment mu (Debye): 1.7994
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 865.7031
Zero-point vibrational energy (Hartree): 0.150171
Internal energy at 0 K (Hartree): -401.806726
Internal energy at 298.15 K (Hartree): -401.800422
Enthalpy at 298.15 K (Hartree): -401.799478
Free energy at 298.15 K (Hartree): -401.836934
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1712.1112433251
Atomization energy at 298.15 K (kcal/mol): -1724.1537685441
Atomization enthalpy at 298.15 K (kcal/mol): -1734.229680557
Atomization free energy at 298.15 K (kcal/mol): -1588.189510987