Molecule SMILES: CC12CCN1CC2C#N
Rotational constants A, B, C (GHz): 2.45302, 1.43477, 1.33158
Dipole moment mu (Debye): 2.7232
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1081.3425
Zero-point vibrational energy (Hartree): 0.160094
Internal energy at 0 K (Hartree): -382.048397
Internal energy at 298.15 K (Hartree): -382.040066
Enthalpy at 298.15 K (Hartree): -382.039122
Free energy at 298.15 K (Hartree): -382.081512
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1851.4910323691
Atomization energy at 298.15 K (kcal/mol): -1863.1501495891
Atomization enthalpy at 298.15 K (kcal/mol): -1873.819057607
Atomization free energy at 298.15 K (kcal/mol): -1722.655904561