Molecule SMILES: NC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 5.00552, 1.0406, 0.9164
Dipole moment mu (Debye): 2.9559
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1251.6134
Zero-point vibrational energy (Hartree): 0.154294
Internal energy at 0 K (Hartree): -343.978027
Internal energy at 298.15 K (Hartree): -343.969312
Enthalpy at 298.15 K (Hartree): -343.968367
Free energy at 298.15 K (Hartree): -344.011956
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1711.181274987
Atomization energy at 298.15 K (kcal/mol): -1721.710248498
Atomization enthalpy at 298.15 K (kcal/mol): -1731.786160511
Atomization free energy at 298.15 K (kcal/mol): -1591.98405791