Molecule SMILES: CN(C)C1CC1(N)C#N
Rotational constants A, B, C (GHz): 2.99821, 1.03281, 0.98696
Dipole moment mu (Debye): 5.1385
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1318.0129
Zero-point vibrational energy (Hartree): 0.170112
Internal energy at 0 K (Hartree): -399.306175
Internal energy at 298.15 K (Hartree): -399.296299
Enthalpy at 298.15 K (Hartree): -399.295355
Free energy at 298.15 K (Hartree): -399.34054
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -1864.302256113
Atomization energy at 298.15 K (kcal/mol): -1875.879797163
Atomization enthalpy at 298.15 K (kcal/mol): -1887.141701186
Atomization free energy at 298.15 K (kcal/mol): -1729.25792675