Molecule SMILES: CC(=O)Nc1c[nH]cn1
Rotational constants A, B, C (GHz): 5.02373, 0.99314, 0.83349
Dipole moment mu (Debye): 1.7659
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1328.1651
Zero-point vibrational energy (Hartree): 0.125864
Internal energy at 0 K (Hartree): -434.145981
Internal energy at 298.15 K (Hartree): -434.137519
Enthalpy at 298.15 K (Hartree): -434.136574
Free energy at 298.15 K (Hartree): -434.181424
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1627.788466432
Atomization energy at 298.15 K (kcal/mol): -1636.698466723
Atomization enthalpy at 298.15 K (kcal/mol): -1645.587759217
Atomization free energy at 298.15 K (kcal/mol): -1519.906491643