Molecule SMILES: CC1(CN1)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.33418, 1.53954, 1.20741
Dipole moment mu (Debye): 4.8162
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1091.8968
Zero-point vibrational energy (Hartree): 0.147927
Internal energy at 0 K (Hartree): -398.089999
Internal energy at 298.15 K (Hartree): -398.081243
Enthalpy at 298.15 K (Hartree): -398.080299
Free energy at 298.15 K (Hartree): -398.123405
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1728.992490443
Atomization energy at 298.15 K (kcal/mol): -1739.495736085
Atomization enthalpy at 298.15 K (kcal/mol): -1749.571648098
Atomization free energy at 298.15 K (kcal/mol): -1606.717341721