Molecule SMILES: CC1CC(C)(N1)C#N
Rotational constants A, B, C (GHz): 4.18786, 1.39253, 1.2656
Dipole moment mu (Debye): 5.0378
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1024.0903
Zero-point vibrational energy (Hartree): 0.153386
Internal energy at 0 K (Hartree): -343.985094
Internal energy at 298.15 K (Hartree): -343.976612
Enthalpy at 298.15 K (Hartree): -343.975668
Free energy at 298.15 K (Hartree): -344.017803
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1715.6158810901
Atomization energy at 298.15 K (kcal/mol): -1726.291064198
Atomization enthalpy at 298.15 K (kcal/mol): -1736.36760372
Atomization free energy at 298.15 K (kcal/mol): -1595.6531030331