Molecule SMILES: CC(NC1(C)CC1)C#N
Rotational constants A, B, C (GHz): 2.73489, 1.04167, 0.83508
Dipole moment mu (Debye): 4.6409
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1432.3487
Zero-point vibrational energy (Hartree): 0.18102
Internal energy at 0 K (Hartree): -383.264276
Internal energy at 298.15 K (Hartree): -383.254159
Enthalpy at 298.15 K (Hartree): -383.253215
Free energy at 298.15 K (Hartree): -383.299852
Heat capacity at 298.15 K (cal/mol K): 37.502
Atomization energy at 0 K (kcal/mol): -1986.614427866
Atomization energy at 298.15 K (kcal/mol): -1998.9299195001
Atomization enthalpy at 298.15 K (kcal/mol): -2010.784819528
Atomization free energy at 298.15 K (kcal/mol): -1845.952637935