Molecule SMILES: CC(=O)C1=CC2NC2C1
Rotational constants A, B, C (GHz): 3.86147, 1.12368, 0.93899
Dipole moment mu (Debye): 3.7962
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1251.1515
Zero-point vibrational energy (Hartree): 0.147817
Internal energy at 0 K (Hartree): -401.953085
Internal energy at 298.15 K (Hartree): -401.944865
Enthalpy at 298.15 K (Hartree): -401.943921
Free energy at 298.15 K (Hartree): -401.986376
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1803.9528330561
Atomization energy at 298.15 K (kcal/mol): -1814.793051031
Atomization enthalpy at 298.15 K (kcal/mol): -1824.868963044
Atomization free energy at 298.15 K (kcal/mol): -1681.965710965