Molecule SMILES: CC(=O)n1cncn1
Rotational constants A, B, C (GHz): 5.02633, 1.74393, 1.30507
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 867.877
Zero-point vibrational energy (Hartree): 0.096796
Internal energy at 0 K (Hartree): -394.833777
Internal energy at 298.15 K (Hartree): -394.826921
Enthalpy at 298.15 K (Hartree): -394.825977
Free energy at 298.15 K (Hartree): -394.865315
Heat capacity at 298.15 K (cal/mol K): 24.025
Atomization energy at 0 K (kcal/mol): -1336.068317458
Atomization energy at 298.15 K (kcal/mol): -1343.319811462
Atomization enthalpy at 298.15 K (kcal/mol): -1350.431370959
Atomization free energy at 298.15 K (kcal/mol): -1248.234000201