Molecule SMILES: Cc1ccnn(c1=O)C
Rotational constants A, B, C (GHz): 2.48624, 1.81431, 1.06261
Dipole moment mu (Debye): 2.3295
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1104.4709
Zero-point vibrational energy (Hartree): 0.136664
Internal energy at 0 K (Hartree): -418.061043
Internal energy at 298.15 K (Hartree): -418.052604
Enthalpy at 298.15 K (Hartree): -418.05166
Free energy at 298.15 K (Hartree): -418.09422
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1723.093278334
Atomization energy at 298.15 K (kcal/mol): -1732.906891585
Atomization enthalpy at 298.15 K (kcal/mol): -1742.389807593
Atomization free energy at 298.15 K (kcal/mol): -1607.411994184