Molecule SMILES: O=CC1(NC1C#N)C#N
Rotational constants A, B, C (GHz): 2.6343, 1.27329, 0.99985
Dipole moment mu (Debye): 3.1883
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1126.2998
Zero-point vibrational energy (Hartree): 0.076117
Internal energy at 0 K (Hartree): -431.655175
Internal energy at 298.15 K (Hartree): -431.646853
Enthalpy at 298.15 K (Hartree): -431.645909
Free energy at 298.15 K (Hartree): -431.688713
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1320.488524006
Atomization energy at 298.15 K (kcal/mol): -1325.9321645811
Atomization enthalpy at 298.15 K (kcal/mol): -1332.450100564
Atomization free energy at 298.15 K (kcal/mol): -1238.1530681161