Molecule SMILES: NC12CNC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.72535, 1.54708, 1.2146
Dipole moment mu (Debye): 6.3684
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1029.8383
Zero-point vibrational energy (Hartree): 0.124579
Internal energy at 0 K (Hartree): -434.01145
Internal energy at 298.15 K (Hartree): -434.003172
Enthalpy at 298.15 K (Hartree): -434.002228
Free energy at 298.15 K (Hartree): -434.043825
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1543.369053153
Atomization energy at 298.15 K (kcal/mol): -1552.3945151
Atomization enthalpy at 298.15 K (kcal/mol): -1561.284435103
Atomization free energy at 298.15 K (kcal/mol): -1433.561880752