Molecule SMILES: CC1=NC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.49065, 1.73186, 1.1188
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1079.6976
Zero-point vibrational energy (Hartree): 0.13781
Internal energy at 0 K (Hartree): -418.060287
Internal energy at 298.15 K (Hartree): -418.052546
Enthalpy at 298.15 K (Hartree): -418.051601
Free energy at 298.15 K (Hartree): -418.092478
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1722.6188815301
Atomization energy at 298.15 K (kcal/mol): -1732.8704960631
Atomization enthalpy at 298.15 K (kcal/mol): -1742.352784562
Atomization free energy at 298.15 K (kcal/mol): -1606.3188735061