Molecule SMILES: CC12C3CC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.5115, 1.71099, 1.27745
Dipole moment mu (Debye): 4.2712
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1031.6033
Zero-point vibrational energy (Hartree): 0.148615
Internal energy at 0 K (Hartree): -364.784971
Internal energy at 298.15 K (Hartree): -364.777277
Enthalpy at 298.15 K (Hartree): -364.776333
Free energy at 298.15 K (Hartree): -364.816974
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1835.135637793
Atomization energy at 298.15 K (kcal/mol): -1846.3065530111
Atomization enthalpy at 298.15 K (kcal/mol): -1856.382465024
Atomization free energy at 298.15 K (kcal/mol): -1712.5963077821