Molecule SMILES: N=C1OC23CN(C2)CC13
Rotational constants A, B, C (GHz): 3.74786, 1.51536, 1.32978
Dipole moment mu (Debye): 1.6701
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 971.1715
Zero-point vibrational energy (Hartree): 0.138857
Internal energy at 0 K (Hartree): -417.921987
Internal energy at 298.15 K (Hartree): -417.915511
Enthalpy at 298.15 K (Hartree): -417.914567
Free energy at 298.15 K (Hartree): -417.952683
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1635.83438683
Atomization energy at 298.15 K (kcal/mol): -1646.879800248
Atomization enthalpy at 298.15 K (kcal/mol): -1656.362716256
Atomization free energy at 298.15 K (kcal/mol): -1518.596252851