Molecule SMILES: CC12CNC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.33082, 1.5055, 1.4575
Dipole moment mu (Debye): 3.6488
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1033.1502
Zero-point vibrational energy (Hartree): 0.148478
Internal energy at 0 K (Hartree): -398.094374
Internal energy at 298.15 K (Hartree): -398.085927
Enthalpy at 298.15 K (Hartree): -398.084983
Free energy at 298.15 K (Hartree): -398.127309
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1731.7378423181
Atomization energy at 298.15 K (kcal/mol): -1742.4349882411
Atomization enthalpy at 298.15 K (kcal/mol): -1752.510900254
Atomization free energy at 298.15 K (kcal/mol): -1609.1671368571