Molecule SMILES: CC1=CC2(CC2C1)C#N
Rotational constants A, B, C (GHz): 3.41461, 1.18002, 1.00186
Dipole moment mu (Debye): 4.8319
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1220.7204
Zero-point vibrational energy (Hartree): 0.148359
Internal energy at 0 K (Hartree): -364.838934
Internal energy at 298.15 K (Hartree): -364.830776
Enthalpy at 298.15 K (Hartree): -364.829832
Free energy at 298.15 K (Hartree): -364.871467
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1868.9979059601
Atomization energy at 298.15 K (kcal/mol): -1879.8776570021
Atomization enthalpy at 298.15 K (kcal/mol): -1889.953569015
Atomization free energy at 298.15 K (kcal/mol): -1746.7911557191