Molecule SMILES: CNC(=O)CC#N
Rotational constants A, B, C (GHz): 4.63736, 1.83987, 1.33924
Dipole moment mu (Debye): 1.1437
Isotropic polarizability alpha (Bohr^3): 55.82
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 844.3381
Zero-point vibrational energy (Hartree): 0.101276
Internal energy at 0 K (Hartree): -340.684749
Internal energy at 298.15 K (Hartree): -340.676921
Enthalpy at 298.15 K (Hartree): -340.675977
Free energy at 298.15 K (Hartree): -340.717783
Heat capacity at 298.15 K (cal/mol K): 25.845
Atomization energy at 0 K (kcal/mol): -1295.004128498
Atomization energy at 298.15 K (kcal/mol): -1301.645683754
Atomization enthalpy at 298.15 K (kcal/mol): -1308.75787076
Atomization free energy at 298.15 K (kcal/mol): -1210.858309143