Molecule SMILES: CC12CN(C1)CC2C#N
Rotational constants A, B, C (GHz): 2.60922, 1.62003, 1.24235
Dipole moment mu (Debye): 3.5368
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1053.334
Zero-point vibrational energy (Hartree): 0.161589
Internal energy at 0 K (Hartree): -382.058791
Internal energy at 298.15 K (Hartree): -382.050993
Enthalpy at 298.15 K (Hartree): -382.050049
Free energy at 298.15 K (Hartree): -382.090854
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1858.013360915
Atomization energy at 298.15 K (kcal/mol): -1870.0069404321
Atomization enthalpy at 298.15 K (kcal/mol): -1880.67584845
Atomization free energy at 298.15 K (kcal/mol): -1728.518093639