Molecule SMILES: CC1CC(N)(C#N)C1C
Rotational constants A, B, C (GHz): 1.97379, 1.42816, 1.34124
Dipole moment mu (Debye): 2.8378
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1158.4911
Zero-point vibrational energy (Hartree): 0.182225
Internal energy at 0 K (Hartree): -383.27904
Internal energy at 298.15 K (Hartree): -383.269162
Enthalpy at 298.15 K (Hartree): -383.268218
Free energy at 298.15 K (Hartree): -383.313173
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -1995.878970742
Atomization energy at 298.15 K (kcal/mol): -2008.3444370271
Atomization enthalpy at 298.15 K (kcal/mol): -2020.199337055
Atomization free energy at 298.15 K (kcal/mol): -1854.311685324