Molecule SMILES: CC(=O)c1c([nH]cn1)N
Rotational constants A, B, C (GHz): 2.72718, 1.56766, 1.00286
Dipole moment mu (Debye): 4.7586
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1128.0556
Zero-point vibrational energy (Hartree): 0.125378
Internal energy at 0 K (Hartree): -434.138806
Internal energy at 298.15 K (Hartree): -434.130322
Enthalpy at 298.15 K (Hartree): -434.129378
Free energy at 298.15 K (Hartree): -434.172178
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1623.286089357
Atomization energy at 298.15 K (kcal/mol): -1632.18228445
Atomization enthalpy at 298.15 K (kcal/mol): -1641.072204453
Atomization free energy at 298.15 K (kcal/mol): -1514.104543429