Molecule SMILES: CN1CC2CC12CC#N
Rotational constants A, B, C (GHz): 2.86451, 1.28844, 1.05957
Dipole moment mu (Debye): 4.0148
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1180.6853
Zero-point vibrational energy (Hartree): 0.159097
Internal energy at 0 K (Hartree): -382.039661
Internal energy at 298.15 K (Hartree): -382.030897
Enthalpy at 298.15 K (Hartree): -382.029953
Free energy at 298.15 K (Hartree): -382.073389
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1846.0091137451
Atomization energy at 298.15 K (kcal/mol): -1857.396519568
Atomization enthalpy at 298.15 K (kcal/mol): -1868.065427586
Atomization free energy at 298.15 K (kcal/mol): -1717.5586489541