Molecule SMILES: CC1CC2CN1C2C#N
Rotational constants A, B, C (GHz): 3.25152, 1.29057, 1.13929
Dipole moment mu (Debye): 4.7717
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1133.2825
Zero-point vibrational energy (Hartree): 0.161641
Internal energy at 0 K (Hartree): -382.051538
Internal energy at 298.15 K (Hartree): -382.043816
Enthalpy at 298.15 K (Hartree): -382.042872
Free energy at 298.15 K (Hartree): -382.083533
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1853.462038138
Atomization energy at 298.15 K (kcal/mol): -1865.5033083391
Atomization enthalpy at 298.15 K (kcal/mol): -1876.172216357
Atomization free energy at 298.15 K (kcal/mol): -1723.9241002501