Molecule SMILES: CC1(C)C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.8753, 1.58459, 1.12315
Dipole moment mu (Debye): 6.3995
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.3028
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1153.2473
Zero-point vibrational energy (Hartree): 0.13461
Internal energy at 0 K (Hartree): -380.89655
Internal energy at 298.15 K (Hartree): -380.887204
Enthalpy at 298.15 K (Hartree): -380.88626
Free energy at 298.15 K (Hartree): -380.930495
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1756.54829316
Atomization energy at 298.15 K (kcal/mol): -1765.7933832571
Atomization enthalpy at 298.15 K (kcal/mol): -1775.276299265
Atomization free energy at 298.15 K (kcal/mol): -1641.6049595941