Molecule SMILES: CC(O)C1=NCC2CN12
Rotational constants A, B, C (GHz): 3.15195, 1.35715, 1.04528
Dipole moment mu (Debye): 3.2487
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1166.2752
Zero-point vibrational energy (Hartree): 0.159956
Internal energy at 0 K (Hartree): -419.195523
Internal energy at 298.15 K (Hartree): -419.187084
Enthalpy at 298.15 K (Hartree): -419.18614
Free energy at 298.15 K (Hartree): -419.228657
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1807.13806874
Atomization energy at 298.15 K (kcal/mol): -1818.728787479
Atomization enthalpy at 298.15 K (kcal/mol): -1829.397695497
Atomization free energy at 298.15 K (kcal/mol): -1678.058839931