Molecule SMILES: NC1(CNC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.67394, 1.27499, 1.16877
Dipole moment mu (Debye): 4.3203
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1105.1432
Zero-point vibrational energy (Hartree): 0.125955
Internal energy at 0 K (Hartree): -434.116769
Internal energy at 298.15 K (Hartree): -434.108352
Enthalpy at 298.15 K (Hartree): -434.107408
Free energy at 298.15 K (Hartree): -434.149963
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1609.457673524
Atomization energy at 298.15 K (kcal/mol): -1618.39591172
Atomization enthalpy at 298.15 K (kcal/mol): -1627.285831723
Atomization free energy at 298.15 K (kcal/mol): -1500.164430994