Molecule SMILES: CC1C2C=CCC12C#N
Rotational constants A, B, C (GHz): 2.56623, 1.49291, 1.23181
Dipole moment mu (Debye): 4.4383
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1080.2335
Zero-point vibrational energy (Hartree): 0.148795
Internal energy at 0 K (Hartree): -364.832875
Internal energy at 298.15 K (Hartree): -364.824854
Enthalpy at 298.15 K (Hartree): -364.823909
Free energy at 298.15 K (Hartree): -364.865154
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1865.1958289291
Atomization energy at 298.15 K (kcal/mol): -1876.1615487041
Atomization enthalpy at 298.15 K (kcal/mol): -1886.236833208
Atomization free energy at 298.15 K (kcal/mol): -1742.8296914021