Molecule SMILES: CC(=O)C1=NCC2CN12
Rotational constants A, B, C (GHz): 3.37021, 1.36521, 1.04405
Dipole moment mu (Debye): 3.0008
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1140.3669
Zero-point vibrational energy (Hartree): 0.135978
Internal energy at 0 K (Hartree): -418.008135
Internal energy at 298.15 K (Hartree): -417.999953
Enthalpy at 298.15 K (Hartree): -417.999009
Free energy at 298.15 K (Hartree): -418.041652
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1689.893032162
Atomization energy at 298.15 K (kcal/mol): -1699.867915226
Atomization enthalpy at 298.15 K (kcal/mol): -1709.350831234
Atomization free energy at 298.15 K (kcal/mol): -1574.425101072