Molecule SMILES: N=C1OC2CC3NC1C23
Rotational constants A, B, C (GHz): 3.22724, 1.81151, 1.43792
Dipole moment mu (Debye): 3.7579
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 917.5132
Zero-point vibrational energy (Hartree): 0.139495
Internal energy at 0 K (Hartree): -417.98149
Internal energy at 298.15 K (Hartree): -417.975044
Enthalpy at 298.15 K (Hartree): -417.9741
Free energy at 298.15 K (Hartree): -418.012239
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1673.173054857
Atomization energy at 298.15 K (kcal/mol): -1684.237293545
Atomization enthalpy at 298.15 K (kcal/mol): -1693.720209553
Atomization free energy at 298.15 K (kcal/mol): -1555.968178855