Molecule SMILES: CC1C2C1C(C#N)C2C
Rotational constants A, B, C (GHz): 2.84857, 1.2402, 1.03127
Dipole moment mu (Debye): 4.2351
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1233.8864
Zero-point vibrational energy (Hartree): 0.170946
Internal energy at 0 K (Hartree): -366.005687
Internal energy at 298.15 K (Hartree): -365.996758
Enthalpy at 298.15 K (Hartree): -365.995814
Free energy at 298.15 K (Hartree): -366.039087
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1973.2942943231
Atomization energy at 298.15 K (kcal/mol): -1985.4673414141
Atomization enthalpy at 298.15 K (kcal/mol): -1996.729245437
Atomization free energy at 298.15 K (kcal/mol): -1838.2606326131