Molecule SMILES: CC1C(C)C(C#N)C1C
Rotational constants A, B, C (GHz): 1.78306, 1.70226, 1.21459
Dipole moment mu (Debye): 3.9709
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1183.1953
Zero-point vibrational energy (Hartree): 0.193791
Internal energy at 0 K (Hartree): -367.23307
Internal energy at 298.15 K (Hartree): -367.223247
Enthalpy at 298.15 K (Hartree): -367.222302
Free energy at 298.15 K (Hartree): -367.267188
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -2115.6365533561
Atomization energy at 298.15 K (kcal/mol): -2129.0257128891
Atomization enthalpy at 298.15 K (kcal/mol): -2141.472981413
Atomization free energy at 298.15 K (kcal/mol): -1967.6824813361