Molecule SMILES: CC1CNC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.13644, 1.65777, 0.97517
Dipole moment mu (Debye): 5.9769
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1204.5693
Zero-point vibrational energy (Hartree): 0.161664
Internal energy at 0 K (Hartree): -419.253603
Internal energy at 298.15 K (Hartree): -419.244864
Enthalpy at 298.15 K (Hartree): -419.24392
Free energy at 298.15 K (Hartree): -419.287014
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1843.5837914601
Atomization energy at 298.15 K (kcal/mol): -1854.9862574991
Atomization enthalpy at 298.15 K (kcal/mol): -1865.655165517
Atomization free energy at 298.15 K (kcal/mol): -1714.678382644