Molecule SMILES: c1c2n(cn1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.34174, 1.75581, 1.1594
Dipole moment mu (Debye): 4.4164
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 963.9697
Zero-point vibrational energy (Hartree): 0.105166
Internal energy at 0 K (Hartree): -432.945835
Internal energy at 298.15 K (Hartree): -432.939153
Enthalpy at 298.15 K (Hartree): -432.938208
Free energy at 298.15 K (Hartree): -432.977216
Heat capacity at 298.15 K (cal/mol K): 25.07
Atomization energy at 0 K (kcal/mol): -1502.537670032
Atomization energy at 298.15 K (kcal/mol): -1510.787530855
Atomization enthalpy at 298.15 K (kcal/mol): -1518.490831339
Atomization free energy at 298.15 K (kcal/mol): -1405.4777154571