Molecule SMILES: CNc1cc(=O)nn[nH]1
Rotational constants A, B, C (GHz): 3.98566, 1.14583, 0.89719
Dipole moment mu (Debye): 9.2167
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1229.3748
Zero-point vibrational energy (Hartree): 0.112978
Internal energy at 0 K (Hartree): -450.11416
Internal energy at 298.15 K (Hartree): -450.105716
Enthalpy at 298.15 K (Hartree): -450.104772
Free energy at 298.15 K (Hartree): -450.147706
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1459.2163311991
Atomization energy at 298.15 K (kcal/mol): -1467.248446399
Atomization enthalpy at 298.15 K (kcal/mol): -1475.5453703971
Atomization free energy at 298.15 K (kcal/mol): -1356.5213458041