Molecule SMILES: CNC1=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.04667, 1.2821, 0.96266
Dipole moment mu (Debye): 6.3481
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1210.5469
Zero-point vibrational energy (Hartree): 0.137236
Internal energy at 0 K (Hartree): -418.008974
Internal energy at 298.15 K (Hartree): -418.000724
Enthalpy at 298.15 K (Hartree): -417.99978
Free energy at 298.15 K (Hartree): -418.041897
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1690.4195122131
Atomization energy at 298.15 K (kcal/mol): -1700.351724665
Atomization enthalpy at 298.15 K (kcal/mol): -1709.834640673
Atomization free energy at 298.15 K (kcal/mol): -1574.578840777