Molecule SMILES: C1CC(C1)(C#N)C2CC2
Rotational constants A, B, C (GHz): 2.24393, 1.49009, 1.14023
Dipole moment mu (Debye): 3.9749
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1169.9312
Zero-point vibrational energy (Hartree): 0.171631
Internal energy at 0 K (Hartree): -366.006171
Internal energy at 298.15 K (Hartree): -365.997452
Enthalpy at 298.15 K (Hartree): -365.996508
Free energy at 298.15 K (Hartree): -366.039755
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1973.598008679
Atomization energy at 298.15 K (kcal/mol): -1985.9028326601
Atomization enthalpy at 298.15 K (kcal/mol): -1997.164736683
Atomization free energy at 298.15 K (kcal/mol): -1838.679808625