Molecule SMILES: CC1C2CC(C2)C1C#N
Rotational constants A, B, C (GHz): 2.64179, 1.57404, 1.24458
Dipole moment mu (Debye): 4.1224
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1073.675
Zero-point vibrational energy (Hartree): 0.17344
Internal energy at 0 K (Hartree): -366.026026
Internal energy at 298.15 K (Hartree): -366.01816
Enthalpy at 298.15 K (Hartree): -366.017216
Free energy at 298.15 K (Hartree): -366.058193
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1986.0571998741
Atomization energy at 298.15 K (kcal/mol): -1998.8972890321
Atomization enthalpy at 298.15 K (kcal/mol): -2010.159193055
Atomization free energy at 298.15 K (kcal/mol): -1850.2498195671