Molecule SMILES: NC(C(O)C#N)C1CN1
Rotational constants A, B, C (GHz): 3.2435, 1.01385, 0.84612
Dipole moment mu (Debye): 0.8367
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1341.9515
Zero-point vibrational energy (Hartree): 0.147992
Internal energy at 0 K (Hartree): -435.231471
Internal energy at 298.15 K (Hartree): -435.221937
Enthalpy at 298.15 K (Hartree): -435.220993
Free energy at 298.15 K (Hartree): -435.266197
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -1681.091590928
Atomization energy at 298.15 K (kcal/mol): -1691.106007059
Atomization enthalpy at 298.15 K (kcal/mol): -1701.181919072
Atomization free energy at 298.15 K (kcal/mol): -1559.388730414