Molecule SMILES: NC12CNC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.19556, 1.45707, 1.30093
Dipole moment mu (Debye): 3.4721
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1060.35
Zero-point vibrational energy (Hartree): 0.12511
Internal energy at 0 K (Hartree): -434.019587
Internal energy at 298.15 K (Hartree): -434.011205
Enthalpy at 298.15 K (Hartree): -434.010261
Free energy at 298.15 K (Hartree): -434.052315
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1548.475093886
Atomization energy at 298.15 K (kcal/mol): -1557.435294897
Atomization enthalpy at 298.15 K (kcal/mol): -1566.3252149
Atomization free energy at 298.15 K (kcal/mol): -1438.889432162