Molecule SMILES: CC1(C)CC2CC12C#N
Rotational constants A, B, C (GHz): 2.21869, 1.59336, 1.26325
Dipole moment mu (Debye): 4.2427
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1106.6162
Zero-point vibrational energy (Hartree): 0.170502
Internal energy at 0 K (Hartree): -366.01415
Internal energy at 298.15 K (Hartree): -366.005266
Enthalpy at 298.15 K (Hartree): -366.004322
Free energy at 298.15 K (Hartree): -366.047104
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1978.60490299
Atomization energy at 298.15 K (kcal/mol): -1990.8061879861
Atomization enthalpy at 298.15 K (kcal/mol): -2002.068092009
Atomization free energy at 298.15 K (kcal/mol): -1843.2913722661