Molecule SMILES: CC(=O)c1ccnn1C
Rotational constants A, B, C (GHz): 2.77477, 1.53878, 1.00217
Dipole moment mu (Debye): 1.7385
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1149.6646
Zero-point vibrational energy (Hartree): 0.136364
Internal energy at 0 K (Hartree): -418.056968
Internal energy at 298.15 K (Hartree): -418.0483
Enthalpy at 298.15 K (Hartree): -418.047356
Free energy at 298.15 K (Hartree): -418.090701
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1720.536179159
Atomization energy at 298.15 K (kcal/mol): -1730.206092849
Atomization enthalpy at 298.15 K (kcal/mol): -1739.689008857
Atomization free energy at 298.15 K (kcal/mol): -1605.203790013