Molecule SMILES: CC1C2CC=C(C#N)C12
Rotational constants A, B, C (GHz): 2.81359, 1.31952, 1.12883
Dipole moment mu (Debye): 4.615
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1140.9409
Zero-point vibrational energy (Hartree): 0.148958
Internal energy at 0 K (Hartree): -364.835072
Internal energy at 298.15 K (Hartree): -364.827054
Enthalpy at 298.15 K (Hartree): -364.82611
Free energy at 298.15 K (Hartree): -364.86758
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1866.5744662021
Atomization energy at 298.15 K (kcal/mol): -1877.5420685041
Atomization enthalpy at 298.15 K (kcal/mol): -1887.617980517
Atomization free energy at 298.15 K (kcal/mol): -1744.352028236