Molecule SMILES: NC1C(NC=O)C1C#N
Rotational constants A, B, C (GHz): 2.44897, 1.17071, 0.97314
Dipole moment mu (Debye): 5.3958
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1236.1487
Zero-point vibrational energy (Hartree): 0.124758
Internal energy at 0 K (Hartree): -434.081453
Internal energy at 298.15 K (Hartree): -434.072441
Enthalpy at 298.15 K (Hartree): -434.071497
Free energy at 298.15 K (Hartree): -434.116225
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1587.29656568
Atomization energy at 298.15 K (kcal/mol): -1595.861436021
Atomization enthalpy at 298.15 K (kcal/mol): -1604.751356024
Atomization free energy at 298.15 K (kcal/mol): -1478.993532352