Molecule SMILES: C1CC1(CC#N)C#N
Rotational constants A, B, C (GHz): 2.87394, 1.70788, 1.26696
Dipole moment mu (Debye): 5.8236
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 952.9436
Zero-point vibrational energy (Hartree): 0.107224
Internal energy at 0 K (Hartree): -341.599582
Internal energy at 298.15 K (Hartree): -341.591855
Enthalpy at 298.15 K (Hartree): -341.590911
Free energy at 298.15 K (Hartree): -341.632133
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1474.38887131
Atomization energy at 298.15 K (kcal/mol): -1481.9836127371
Atomization enthalpy at 298.15 K (kcal/mol): -1489.688168239
Atomization free energy at 298.15 K (kcal/mol): -1381.068870375