Molecule SMILES: CN(CCC#N)C1CC1
Rotational constants A, B, C (GHz): 4.27593, 0.7049, 0.64964
Dipole moment mu (Debye): 4.2031
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1734.8874
Zero-point vibrational energy (Hartree): 0.1817
Internal energy at 0 K (Hartree): -383.250793
Internal energy at 298.15 K (Hartree): -383.240732
Enthalpy at 298.15 K (Hartree): -383.239788
Free energy at 298.15 K (Hartree): -383.287083
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1978.153724019
Atomization energy at 298.15 K (kcal/mol): -1990.504356157
Atomization enthalpy at 298.15 K (kcal/mol): -2002.359256185
Atomization free energy at 298.15 K (kcal/mol): -1837.939975514