Molecule SMILES: N=C1NCC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.86061, 1.72315, 1.2996
Dipole moment mu (Debye): 4.49
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1028.9283
Zero-point vibrational energy (Hartree): 0.099935
Internal energy at 0 K (Hartree): -432.86958
Internal energy at 298.15 K (Hartree): -432.860962
Enthalpy at 298.15 K (Hartree): -432.860018
Free energy at 298.15 K (Hartree): -432.903356
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1454.686971237
Atomization energy at 298.15 K (kcal/mol): -1461.721974636
Atomization enthalpy at 298.15 K (kcal/mol): -1469.425902629
Atomization free energy at 298.15 K (kcal/mol): -1359.129900717