Molecule SMILES: CC1(C)CC(C)(N1)C#N
Rotational constants A, B, C (GHz): 2.79107, 1.22273, 0.99725
Dipole moment mu (Debye): 4.9832
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1273.2734
Zero-point vibrational energy (Hartree): 0.180737
Internal energy at 0 K (Hartree): -383.279217
Internal energy at 298.15 K (Hartree): -383.269334
Enthalpy at 298.15 K (Hartree): -383.268389
Free energy at 298.15 K (Hartree): -383.313371
Heat capacity at 298.15 K (cal/mol K): 37.618
Atomization energy at 0 K (kcal/mol): -1995.9900398351
Atomization energy at 298.15 K (kcal/mol): -2008.4523685751
Atomization enthalpy at 298.15 K (kcal/mol): -2020.306641094
Atomization free energy at 298.15 K (kcal/mol): -1854.4359321061