Molecule SMILES: CC1CC(C)C1(N)C#N
Rotational constants A, B, C (GHz): 1.76105, 1.64429, 1.1302
Dipole moment mu (Debye): 3.1419
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1214.3779
Zero-point vibrational energy (Hartree): 0.18241
Internal energy at 0 K (Hartree): -383.281945
Internal energy at 298.15 K (Hartree): -383.272117
Enthalpy at 298.15 K (Hartree): -383.271172
Free energy at 298.15 K (Hartree): -383.316005
Heat capacity at 298.15 K (cal/mol K): 37.162
Atomization energy at 0 K (kcal/mol): -1997.7018843871
Atomization energy at 298.15 K (kcal/mol): -2010.1987261221
Atomization enthalpy at 298.15 K (kcal/mol): -2022.052998641
Atomization free energy at 298.15 K (kcal/mol): -1856.0887908121