Molecule SMILES: O=C(C#N)C1NC1C#N
Rotational constants A, B, C (GHz): 3.10939, 1.10704, 0.97451
Dipole moment mu (Debye): 5.9375
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.3065
LUMO energy (Hartree): -0.1113
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1168.8182
Zero-point vibrational energy (Hartree): 0.07669
Internal energy at 0 K (Hartree): -431.652651
Internal energy at 298.15 K (Hartree): -431.644403
Enthalpy at 298.15 K (Hartree): -431.643459
Free energy at 298.15 K (Hartree): -431.686754
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1318.90469129
Atomization energy at 298.15 K (kcal/mol): -1324.394767531
Atomization enthalpy at 298.15 K (kcal/mol): -1330.912703514
Atomization free energy at 298.15 K (kcal/mol): -1236.923777985