Molecule SMILES: CC(C#N)C1CC1C
Rotational constants A, B, C (GHz): 2.78353, 1.58948, 1.14584
Dipole moment mu (Debye): 3.9419
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1092.5433
Zero-point vibrational energy (Hartree): 0.164694
Internal energy at 0 K (Hartree): -327.938456
Internal energy at 298.15 K (Hartree): -327.929472
Enthalpy at 298.15 K (Hartree): -327.928527
Free energy at 298.15 K (Hartree): -327.972204
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1834.954287692
Atomization energy at 298.15 K (kcal/mol): -1846.203641535
Atomization enthalpy at 298.15 K (kcal/mol): -1856.872549553
Atomization free energy at 298.15 K (kcal/mol): -1709.266117519