Molecule SMILES: CC1C2CC(C)(C#N)C12
Rotational constants A, B, C (GHz): 2.24219, 1.68738, 1.18249
Dipole moment mu (Debye): 4.0993
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1118.4247
Zero-point vibrational energy (Hartree): 0.17075
Internal energy at 0 K (Hartree): -366.006151
Internal energy at 298.15 K (Hartree): -365.99727
Enthalpy at 298.15 K (Hartree): -365.996326
Free energy at 298.15 K (Hartree): -366.039193
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1973.585458499
Atomization energy at 298.15 K (kcal/mol): -1985.7886260221
Atomization enthalpy at 298.15 K (kcal/mol): -1997.050530045
Atomization free energy at 298.15 K (kcal/mol): -1838.3271485671