Molecule SMILES: c1cnn(n1)C(=O)N
Rotational constants A, B, C (GHz): 5.24034, 1.80706, 1.3437
Dipole moment mu (Debye): 3.7806
Isotropic polarizability alpha (Bohr^3): 57.85
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 829.224
Zero-point vibrational energy (Hartree): 0.085981
Internal energy at 0 K (Hartree): -410.878246
Internal energy at 298.15 K (Hartree): -410.871528
Enthalpy at 298.15 K (Hartree): -410.870584
Free energy at 298.15 K (Hartree): -410.909643
Heat capacity at 298.15 K (cal/mol K): 23.848
Atomization energy at 0 K (kcal/mol): -1215.368843835
Atomization energy at 298.15 K (kcal/mol): -1221.817753828
Atomization enthalpy at 298.15 K (kcal/mol): -1228.33631732
Atomization free energy at 298.15 K (kcal/mol): -1133.823421776