Molecule SMILES: CC1C2CC2C1(C)C#N
Rotational constants A, B, C (GHz): 2.35463, 1.42794, 1.28495
Dipole moment mu (Debye): 4.0735
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1121.0316
Zero-point vibrational energy (Hartree): 0.170627
Internal energy at 0 K (Hartree): -366.006041
Internal energy at 298.15 K (Hartree): -365.997103
Enthalpy at 298.15 K (Hartree): -365.996159
Free energy at 298.15 K (Hartree): -366.039085
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1973.516432509
Atomization energy at 298.15 K (kcal/mol): -1985.6838320191
Atomization enthalpy at 298.15 K (kcal/mol): -1996.945736042
Atomization free energy at 298.15 K (kcal/mol): -1838.2593775951