Molecule SMILES: O=CN1CC(N=C1)C#N
Rotational constants A, B, C (GHz): 4.76325, 0.95023, 0.87608
Dipole moment mu (Debye): 3.9124
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1260.3885
Zero-point vibrational energy (Hartree): 0.102298
Internal energy at 0 K (Hartree): -432.907706
Internal energy at 298.15 K (Hartree): -432.899807
Enthalpy at 298.15 K (Hartree): -432.898863
Free energy at 298.15 K (Hartree): -432.941468
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1478.611379371
Atomization energy at 298.15 K (kcal/mol): -1486.097561741
Atomization enthalpy at 298.15 K (kcal/mol): -1493.801489734
Atomization free energy at 298.15 K (kcal/mol): -1383.045523725