Molecule SMILES: CC1CC(C#N)C1C
Rotational constants A, B, C (GHz): 3.89915, 1.4125, 1.20331
Dipole moment mu (Debye): 4.257
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.3009
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1052.9681
Zero-point vibrational energy (Hartree): 0.165434
Internal energy at 0 K (Hartree): -327.943933
Internal energy at 298.15 K (Hartree): -327.935414
Enthalpy at 298.15 K (Hartree): -327.93447
Free energy at 298.15 K (Hartree): -327.976753
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1838.3911544851
Atomization energy at 298.15 K (kcal/mol): -1849.932300013
Atomization enthalpy at 298.15 K (kcal/mol): -1860.60183554
Atomization free energy at 298.15 K (kcal/mol): -1712.12065596