Molecule SMILES: CC1C2C(C)CC12C#N
Rotational constants A, B, C (GHz): 2.80629, 1.24157, 1.01757
Dipole moment mu (Debye): 4.5708
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1241.8494
Zero-point vibrational energy (Hartree): 0.171079
Internal energy at 0 K (Hartree): -366.009668
Internal energy at 298.15 K (Hartree): -366.000639
Enthalpy at 298.15 K (Hartree): -365.999695
Free energy at 298.15 K (Hartree): -366.04306
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1975.792407652
Atomization energy at 298.15 K (kcal/mol): -1987.9027038431
Atomization enthalpy at 298.15 K (kcal/mol): -1999.164607866
Atomization free energy at 298.15 K (kcal/mol): -1840.7537258701