Molecule SMILES: Cc1cnn(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.28589, 1.15429, 0.91454
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1221.4525
Zero-point vibrational energy (Hartree): 0.113279
Internal energy at 0 K (Hartree): -450.176165
Internal energy at 298.15 K (Hartree): -450.167587
Enthalpy at 298.15 K (Hartree): -450.166643
Free energy at 298.15 K (Hartree): -450.210318
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1498.125026744
Atomization energy at 298.15 K (kcal/mol): -1506.073055738
Atomization enthalpy at 298.15 K (kcal/mol): -1514.369979736
Atomization free energy at 298.15 K (kcal/mol): -1395.810939312