Molecule SMILES: CCn1ncc(=O)nn1
Rotational constants A, B, C (GHz): 4.68395, 1.08543, 0.95009
Dipole moment mu (Debye): 5.5816
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1214.5357
Zero-point vibrational energy (Hartree): 0.112414
Internal energy at 0 K (Hartree): -450.090088
Internal energy at 298.15 K (Hartree): -450.082033
Enthalpy at 298.15 K (Hartree): -450.081089
Free energy at 298.15 K (Hartree): -450.123975
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1444.110934551
Atomization energy at 298.15 K (kcal/mol): -1452.3871507521
Atomization enthalpy at 298.15 K (kcal/mol): -1460.68407475
Atomization free energy at 298.15 K (kcal/mol): -1341.629929725