Molecule SMILES: CC12CC1(C=CC2)C#N
Rotational constants A, B, C (GHz): 2.53619, 1.62878, 1.22559
Dipole moment mu (Debye): 4.4602
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1060.9075
Zero-point vibrational energy (Hartree): 0.148289
Internal energy at 0 K (Hartree): -364.836068
Internal energy at 298.15 K (Hartree): -364.827986
Enthalpy at 298.15 K (Hartree): -364.827042
Free energy at 298.15 K (Hartree): -364.868314
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1867.1994651661
Atomization energy at 298.15 K (kcal/mol): -1878.1269068921
Atomization enthalpy at 298.15 K (kcal/mol): -1888.202818905
Atomization free energy at 298.15 K (kcal/mol): -1744.8126198421