Molecule SMILES: CCn1cnc(=O)nc1
Rotational constants A, B, C (GHz): 4.53316, 1.05222, 0.93442
Dipole moment mu (Debye): 8.7651
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1249.7162
Zero-point vibrational energy (Hartree): 0.125772
Internal energy at 0 K (Hartree): -434.120617
Internal energy at 298.15 K (Hartree): -434.112521
Enthalpy at 298.15 K (Hartree): -434.111576
Free energy at 298.15 K (Hartree): -434.154682
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1611.872328156
Atomization energy at 298.15 K (kcal/mol): -1621.011996741
Atomization enthalpy at 298.15 K (kcal/mol): -1629.901289235
Atomization free energy at 298.15 K (kcal/mol): -1503.125645965