Molecule SMILES: N=C1OC23CC(C2)NC13
Rotational constants A, B, C (GHz): 3.63222, 1.55644, 1.35607
Dipole moment mu (Debye): 3.3035
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 962.2787
Zero-point vibrational energy (Hartree): 0.138892
Internal energy at 0 K (Hartree): -417.930624
Internal energy at 298.15 K (Hartree): -417.924162
Enthalpy at 298.15 K (Hartree): -417.923218
Free energy at 298.15 K (Hartree): -417.961252
Heat capacity at 298.15 K (cal/mol K): 27.243
Atomization energy at 0 K (kcal/mol): -1641.2541820631
Atomization energy at 298.15 K (kcal/mol): -1652.308380607
Atomization enthalpy at 298.15 K (kcal/mol): -1661.791296615
Atomization free energy at 298.15 K (kcal/mol): -1523.973377472