Molecule SMILES: CC1(C)CC1NCC#N
Rotational constants A, B, C (GHz): 4.23564, 0.7162, 0.67563
Dipole moment mu (Debye): 4.3803
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1709.3782
Zero-point vibrational energy (Hartree): 0.180991
Internal energy at 0 K (Hartree): -383.262465
Internal energy at 298.15 K (Hartree): -383.252193
Enthalpy at 298.15 K (Hartree): -383.251249
Free energy at 298.15 K (Hartree): -383.298211
Heat capacity at 298.15 K (cal/mol K): 37.313
Atomization energy at 0 K (kcal/mol): -1985.4780090671
Atomization energy at 298.15 K (kcal/mol): -1997.696236806
Atomization enthalpy at 298.15 K (kcal/mol): -2009.551136834
Atomization free energy at 298.15 K (kcal/mol): -1844.922895666