Molecule SMILES: NC(C#N)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.83221, 1.32483, 1.08841
Dipole moment mu (Debye): 4.5465
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1156.4606
Zero-point vibrational energy (Hartree): 0.16085
Internal energy at 0 K (Hartree): -382.025698
Internal energy at 298.15 K (Hartree): -382.017306
Enthalpy at 298.15 K (Hartree): -382.016361
Free energy at 298.15 K (Hartree): -382.059013
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1837.247205578
Atomization energy at 298.15 K (kcal/mol): -1848.868044749
Atomization enthalpy at 298.15 K (kcal/mol): -1859.536325258
Atomization free energy at 298.15 K (kcal/mol): -1708.53757957