Molecule SMILES: CC(=O)n1ccnc1
Rotational constants A, B, C (GHz): 4.95035, 1.68334, 1.2661
Dipole moment mu (Debye): 1.9881
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 901.8621
Zero-point vibrational energy (Hartree): 0.108485
Internal energy at 0 K (Hartree): -378.786426
Internal energy at 298.15 K (Hartree): -378.779468
Enthalpy at 298.15 K (Hartree): -378.778524
Free energy at 298.15 K (Hartree): -378.817872
Heat capacity at 298.15 K (cal/mol K): 25.229
Atomization energy at 0 K (kcal/mol): -1454.959310143
Atomization energy at 298.15 K (kcal/mol): -1463.035978482
Atomization enthalpy at 298.15 K (kcal/mol): -1470.740533984
Atomization free energy at 298.15 K (kcal/mol): -1360.6898880911