Molecule SMILES: CC(=O)c1cnccn1
Rotational constants A, B, C (GHz): 3.82649, 1.28013, 0.96488
Dipole moment mu (Debye): 2.8167
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1154.9326
Zero-point vibrational energy (Hartree): 0.113689
Internal energy at 0 K (Hartree): -416.876823
Internal energy at 298.15 K (Hartree): -416.869135
Enthalpy at 298.15 K (Hartree): -416.868191
Free energy at 298.15 K (Hartree): -416.90963
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1607.836190268
Atomization energy at 298.15 K (kcal/mol): -1616.34395729
Atomization enthalpy at 298.15 K (kcal/mol): -1624.640881288
Atomization free energy at 298.15 K (kcal/mol): -1505.29368956