Molecule SMILES: CC1CN2CC2C1C#N
Rotational constants A, B, C (GHz): 2.53454, 1.56194, 1.19707
Dipole moment mu (Debye): 2.9751
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1082.046
Zero-point vibrational energy (Hartree): 0.161128
Internal energy at 0 K (Hartree): -382.067613
Internal energy at 298.15 K (Hartree): -382.059383
Enthalpy at 298.15 K (Hartree): -382.058439
Free energy at 298.15 K (Hartree): -382.100418
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1863.549245313
Atomization energy at 298.15 K (kcal/mol): -1875.2717409421
Atomization enthalpy at 298.15 K (kcal/mol): -1885.94064896
Atomization free energy at 298.15 K (kcal/mol): -1734.519589715