Molecule SMILES: CC(C=O)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.24862, 1.12233, 0.91496
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1258.7945
Zero-point vibrational energy (Hartree): 0.136596
Internal energy at 0 K (Hartree): -418.038371
Internal energy at 298.15 K (Hartree): -418.029776
Enthalpy at 298.15 K (Hartree): -418.028832
Free energy at 298.15 K (Hartree): -418.073117
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1708.8663942861
Atomization energy at 298.15 K (kcal/mol): -1718.5821161331
Atomization enthalpy at 298.15 K (kcal/mol): -1728.065032141
Atomization free energy at 298.15 K (kcal/mol): -1594.1696717571