Molecule SMILES: N=C1OC(=O)C2CNC12
Rotational constants A, B, C (GHz): 2.38579, 1.97923, 1.20556
Dipole moment mu (Debye): 3.4901
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 984.0263
Zero-point vibrational energy (Hartree): 0.114978
Internal energy at 0 K (Hartree): -453.967595
Internal energy at 298.15 K (Hartree): -453.960599
Enthalpy at 298.15 K (Hartree): -453.959655
Free energy at 298.15 K (Hartree): -453.999337
Heat capacity at 298.15 K (cal/mol K): 26.678
Atomization energy at 0 K (kcal/mol): -1528.1205844531
Atomization energy at 298.15 K (kcal/mol): -1537.061960194
Atomization enthalpy at 298.15 K (kcal/mol): -1545.358884192
Atomization free energy at 298.15 K (kcal/mol): -1424.653762988