Molecule SMILES: CC1C2CC(CC#N)C12
Rotational constants A, B, C (GHz): 3.31623, 1.00538, 0.92395
Dipole moment mu (Debye): 4.3174
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1333.068
Zero-point vibrational energy (Hartree): 0.17159
Internal energy at 0 K (Hartree): -366.000798
Internal energy at 298.15 K (Hartree): -365.99205
Enthalpy at 298.15 K (Hartree): -365.991106
Free energy at 298.15 K (Hartree): -366.034585
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1970.226402822
Atomization energy at 298.15 K (kcal/mol): -1982.5130290421
Atomization enthalpy at 298.15 K (kcal/mol): -1993.774933065
Atomization free energy at 298.15 K (kcal/mol): -1835.4355870951