Molecule SMILES: CNC1(CC1(C)C)C#N
Rotational constants A, B, C (GHz): 1.99552, 1.54866, 1.0372
Dipole moment mu (Debye): 4.8771
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1249.2935
Zero-point vibrational energy (Hartree): 0.180433
Internal energy at 0 K (Hartree): -383.266871
Internal energy at 298.15 K (Hartree): -383.256433
Enthalpy at 298.15 K (Hartree): -383.255489
Free energy at 298.15 K (Hartree): -383.301809
Heat capacity at 298.15 K (cal/mol K): 38.473
Atomization energy at 0 K (kcal/mol): -1988.242813721
Atomization energy at 298.15 K (kcal/mol): -2000.3568749661
Atomization enthalpy at 298.15 K (kcal/mol): -2012.211774994
Atomization free energy at 298.15 K (kcal/mol): -1847.180673048