Molecule SMILES: Cc1cnn(c1)C(=O)N
Rotational constants A, B, C (GHz): 4.3428, 1.10276, 0.88426
Dipole moment mu (Debye): 1.9033
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1268.9831
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -434.139581
Internal energy at 298.15 K (Hartree): -434.130918
Enthalpy at 298.15 K (Hartree): -434.129973
Free energy at 298.15 K (Hartree): -434.173516
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1623.7724088321
Atomization energy at 298.15 K (kcal/mol): -1632.5562798141
Atomization enthalpy at 298.15 K (kcal/mol): -1641.445572308
Atomization free energy at 298.15 K (kcal/mol): -1514.944150471