Molecule SMILES: C1CC(C1)C2(CC2)C#N
Rotational constants A, B, C (GHz): 2.48945, 1.29733, 1.06911
Dipole moment mu (Debye): 4.0031
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1225.1691
Zero-point vibrational energy (Hartree): 0.171832
Internal energy at 0 K (Hartree): -366.008959
Internal energy at 298.15 K (Hartree): -366.000305
Enthalpy at 298.15 K (Hartree): -365.999361
Free energy at 298.15 K (Hartree): -366.04261
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1975.347503771
Atomization energy at 298.15 K (kcal/mol): -1987.6931158371
Atomization enthalpy at 298.15 K (kcal/mol): -1998.95501986
Atomization free energy at 298.15 K (kcal/mol): -1840.47134682