Molecule SMILES: CC12CCN1C2CC#N
Rotational constants A, B, C (GHz): 3.45205, 1.05987, 0.95616
Dipole moment mu (Debye): 5.0724
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1284.6578
Zero-point vibrational energy (Hartree): 0.159377
Internal energy at 0 K (Hartree): -382.043864
Internal energy at 298.15 K (Hartree): -382.035099
Enthalpy at 298.15 K (Hartree): -382.034155
Free energy at 298.15 K (Hartree): -382.077757
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1848.646534072
Atomization energy at 298.15 K (kcal/mol): -1860.0333123861
Atomization enthalpy at 298.15 K (kcal/mol): -1870.702220404
Atomization free energy at 298.15 K (kcal/mol): -1720.2996082661