Molecule SMILES: CC1(C)CC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.32549, 1.16231, 1.02709
Dipole moment mu (Debye): 4.4943
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1234.1902
Zero-point vibrational energy (Hartree): 0.170486
Internal energy at 0 K (Hartree): -366.013987
Internal energy at 298.15 K (Hartree): -366.005118
Enthalpy at 298.15 K (Hartree): -366.004174
Free energy at 298.15 K (Hartree): -366.047006
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1978.502619023
Atomization energy at 298.15 K (kcal/mol): -1990.7133166541
Atomization enthalpy at 298.15 K (kcal/mol): -2001.975220677
Atomization free energy at 298.15 K (kcal/mol): -1843.2298763841