Molecule SMILES: CCN1C(C#N)C1(C)C
Rotational constants A, B, C (GHz): 1.8872, 1.45169, 1.05518
Dipole moment mu (Debye): 3.2922
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1276.7184
Zero-point vibrational energy (Hartree): 0.180147
Internal energy at 0 K (Hartree): -383.269687
Internal energy at 298.15 K (Hartree): -383.259311
Enthalpy at 298.15 K (Hartree): -383.258367
Free energy at 298.15 K (Hartree): -383.304746
Heat capacity at 298.15 K (cal/mol K): 37.829
Atomization energy at 0 K (kcal/mol): -1990.009879065
Atomization energy at 298.15 K (kcal/mol): -2002.1628458681
Atomization enthalpy at 298.15 K (kcal/mol): -2014.017745896
Atomization free energy at 298.15 K (kcal/mol): -1849.0236669811