Molecule SMILES: CC(=O)c1ncccn1
Rotational constants A, B, C (GHz): 3.83469, 1.30103, 0.97723
Dipole moment mu (Debye): 4.3418
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1148.0001
Zero-point vibrational energy (Hartree): 0.113517
Internal energy at 0 K (Hartree): -416.877249
Internal energy at 298.15 K (Hartree): -416.869514
Enthalpy at 298.15 K (Hartree): -416.868569
Free energy at 298.15 K (Hartree): -416.910382
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1608.103509102
Atomization energy at 298.15 K (kcal/mol): -1616.581783201
Atomization enthalpy at 298.15 K (kcal/mol): -1624.87807969
Atomization free energy at 298.15 K (kcal/mol): -1505.7655763281