Molecule SMILES: C1CC1CNC(=N)C#N
Rotational constants A, B, C (GHz): 4.29289, 0.72278, 0.63893
Dipole moment mu (Debye): 3.5046
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1705.552
Zero-point vibrational energy (Hartree): 0.147883
Internal energy at 0 K (Hartree): -398.129725
Internal energy at 298.15 K (Hartree): -398.120287
Enthalpy at 298.15 K (Hartree): -398.119342
Free energy at 298.15 K (Hartree): -398.165378
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1753.920912977
Atomization energy at 298.15 K (kcal/mol): -1763.9961974811
Atomization enthalpy at 298.15 K (kcal/mol): -1774.071481985
Atomization free energy at 298.15 K (kcal/mol): -1633.055776978