Molecule SMILES: CC1=CC(C)(CC1)C#N
Rotational constants A, B, C (GHz): 2.60892, 1.16483, 1.10544
Dipole moment mu (Debye): 4.2906
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1256.0796
Zero-point vibrational energy (Hartree): 0.170615
Internal energy at 0 K (Hartree): -366.057217
Internal energy at 298.15 K (Hartree): -366.047904
Enthalpy at 298.15 K (Hartree): -366.04696
Free energy at 298.15 K (Hartree): -366.091121
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -2005.629833093
Atomization energy at 298.15 K (kcal/mol): -2017.5619167281
Atomization enthalpy at 298.15 K (kcal/mol): -2028.823820751
Atomization free energy at 298.15 K (kcal/mol): -1870.9124359191