Molecule SMILES: CN1C2CC1C2(N)C#N
Rotational constants A, B, C (GHz): 3.19544, 1.44974, 1.13586
Dipole moment mu (Debye): 2.4493
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1084.3559
Zero-point vibrational energy (Hartree): 0.147147
Internal energy at 0 K (Hartree): -398.04412
Internal energy at 298.15 K (Hartree): -398.035336
Enthalpy at 298.15 K (Hartree): -398.034392
Free energy at 298.15 K (Hartree): -398.077899
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1700.2030050321
Atomization energy at 298.15 K (kcal/mol): -1710.688680422
Atomization enthalpy at 298.15 K (kcal/mol): -1720.764592435
Atomization free energy at 298.15 K (kcal/mol): -1578.161917167