Molecule SMILES: NC1C2NC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.00943, 1.67874, 1.22752
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1058.7154
Zero-point vibrational energy (Hartree): 0.125551
Internal energy at 0 K (Hartree): -433.997471
Internal energy at 298.15 K (Hartree): -433.989411
Enthalpy at 298.15 K (Hartree): -433.988467
Free energy at 298.15 K (Hartree): -434.029866
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1534.597104842
Atomization energy at 298.15 K (kcal/mol): -1543.759363751
Atomization enthalpy at 298.15 K (kcal/mol): -1552.649283754
Atomization free energy at 298.15 K (kcal/mol): -1424.802482621