Molecule SMILES: CCC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 2.33862, 1.3876, 1.16737
Dipole moment mu (Debye): 3.9637
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1176.9549
Zero-point vibrational energy (Hartree): 0.171423
Internal energy at 0 K (Hartree): -366.047915
Internal energy at 298.15 K (Hartree): -366.038935
Enthalpy at 298.15 K (Hartree): -366.037991
Free energy at 298.15 K (Hartree): -366.081725
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1999.792744375
Atomization energy at 298.15 K (kcal/mol): -2011.9337885071
Atomization enthalpy at 298.15 K (kcal/mol): -2023.19569253
Atomization free energy at 298.15 K (kcal/mol): -1865.0163613551