Molecule SMILES: CN1CC(C)(N=C1)C#N
Rotational constants A, B, C (GHz): 3.09947, 1.16675, 1.09875
Dipole moment mu (Debye): 5.8552
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1195.4435
Zero-point vibrational energy (Hartree): 0.147841
Internal energy at 0 K (Hartree): -398.154424
Internal energy at 298.15 K (Hartree): -398.145371
Enthalpy at 298.15 K (Hartree): -398.144427
Free energy at 298.15 K (Hartree): -398.188324
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1769.419757768
Atomization energy at 298.15 K (kcal/mol): -1779.7366332371
Atomization enthalpy at 298.15 K (kcal/mol): -1789.81254525
Atomization free energy at 298.15 K (kcal/mol): -1647.4545984921