Molecule SMILES: CC1C2CC(=CC12)C#N
Rotational constants A, B, C (GHz): 3.4509, 1.1227, 1.08221
Dipole moment mu (Debye): 4.7554
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1187.5732
Zero-point vibrational energy (Hartree): 0.149083
Internal energy at 0 K (Hartree): -364.836091
Internal energy at 298.15 K (Hartree): -364.828074
Enthalpy at 298.15 K (Hartree): -364.82713
Free energy at 298.15 K (Hartree): -364.868623
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1867.2138978731
Atomization energy at 298.15 K (kcal/mol): -1878.1821276841
Atomization enthalpy at 298.15 K (kcal/mol): -1888.258039697
Atomization free energy at 298.15 K (kcal/mol): -1745.0065201231