Molecule SMILES: CC12NC(=O)C3C1NC23
Rotational constants A, B, C (GHz): 3.18048, 1.67462, 1.26228
Dipole moment mu (Debye): 2.4906
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 985.9293
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -417.976078
Internal energy at 298.15 K (Hartree): -417.968971
Enthalpy at 298.15 K (Hartree): -417.968027
Free energy at 298.15 K (Hartree): -418.007196
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1669.776976149
Atomization energy at 298.15 K (kcal/mol): -1680.426431388
Atomization enthalpy at 298.15 K (kcal/mol): -1689.909347396
Atomization free energy at 298.15 K (kcal/mol): -1552.803650968