Molecule SMILES: C1CC(C1)(C#N)N
Rotational constants A, B, C (GHz): 3.81244, 2.43319, 1.96182
Dipole moment mu (Debye): 2.904
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 710.5963
Zero-point vibrational energy (Hartree): 0.126261
Internal energy at 0 K (Hartree): -304.69768
Internal energy at 298.15 K (Hartree): -304.690635
Enthalpy at 298.15 K (Hartree): -304.68969
Free energy at 298.15 K (Hartree): -304.728521
Heat capacity at 298.15 K (cal/mol K): 25.984
Atomization energy at 0 K (kcal/mol): -1439.451680226
Atomization energy at 298.15 K (kcal/mol): -1448.362308026
Atomization enthalpy at 298.15 K (kcal/mol): -1456.659859533
Atomization free energy at 298.15 K (kcal/mol): -1340.814795534