Molecule SMILES: NC1(C#N)C2NC2C1O
Rotational constants A, B, C (GHz): 2.59406, 1.4471, 1.34005
Dipole moment mu (Debye): 4.8726
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1014.7184
Zero-point vibrational energy (Hartree): 0.125135
Internal energy at 0 K (Hartree): -434.019774
Internal energy at 298.15 K (Hartree): -434.011539
Enthalpy at 298.15 K (Hartree): -434.010594
Free energy at 298.15 K (Hartree): -434.052331
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1548.592438069
Atomization energy at 298.15 K (kcal/mol): -1557.644882903
Atomization enthalpy at 298.15 K (kcal/mol): -1566.534175397
Atomization free energy at 298.15 K (kcal/mol): -1438.899472306