Molecule SMILES: CC1C2CC2(C#N)C1C
Rotational constants A, B, C (GHz): 2.97272, 1.23692, 1.04736
Dipole moment mu (Debye): 4.4845
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1218.2377
Zero-point vibrational energy (Hartree): 0.170847
Internal energy at 0 K (Hartree): -366.012288
Internal energy at 298.15 K (Hartree): -366.00326
Enthalpy at 298.15 K (Hartree): -366.002315
Free energy at 298.15 K (Hartree): -366.045678
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1977.4364812321
Atomization energy at 298.15 K (kcal/mol): -1989.5474049321
Atomization enthalpy at 298.15 K (kcal/mol): -2000.808681446
Atomization free energy at 298.15 K (kcal/mol): -1842.3965444321