Molecule SMILES: CC(=O)n1ccnc1N
Rotational constants A, B, C (GHz): 2.81185, 1.63376, 1.04111
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1092.4279
Zero-point vibrational energy (Hartree): 0.125329
Internal energy at 0 K (Hartree): -434.140432
Internal energy at 298.15 K (Hartree): -434.13222
Enthalpy at 298.15 K (Hartree): -434.131276
Free energy at 298.15 K (Hartree): -434.173134
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1624.306418991
Atomization energy at 298.15 K (kcal/mol): -1633.3732965321
Atomization enthalpy at 298.15 K (kcal/mol): -1642.263216535
Atomization free energy at 298.15 K (kcal/mol): -1514.7044420331