Molecule SMILES: CC1=NCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.36735, 1.97112, 1.18964
Dipole moment mu (Debye): 2.3154
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1028.5239
Zero-point vibrational energy (Hartree): 0.137167
Internal energy at 0 K (Hartree): -418.045
Internal energy at 298.15 K (Hartree): -418.037258
Enthalpy at 298.15 K (Hartree): -418.036314
Free energy at 298.15 K (Hartree): -418.077443
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1713.0261514471
Atomization energy at 298.15 K (kcal/mol): -1723.2771384711
Atomization enthalpy at 298.15 K (kcal/mol): -1732.760054479
Atomization free energy at 298.15 K (kcal/mol): -1596.8842756911