Molecule SMILES: N=C1OC23CC12NCC3
Rotational constants A, B, C (GHz): 2.84958, 1.69928, 1.53041
Dipole moment mu (Debye): 3.723
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 937.6074
Zero-point vibrational energy (Hartree): 0.137974
Internal energy at 0 K (Hartree): -417.956484
Internal energy at 298.15 K (Hartree): -417.949341
Enthalpy at 298.15 K (Hartree): -417.948397
Free energy at 298.15 K (Hartree): -417.987971
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1657.481564803
Atomization energy at 298.15 K (kcal/mol): -1668.108429718
Atomization enthalpy at 298.15 K (kcal/mol): -1677.591345726
Atomization free energy at 298.15 K (kcal/mol): -1540.739790443