Molecule SMILES: CC12CNC(C#N)C1N2
Rotational constants A, B, C (GHz): 3.9432, 1.16019, 1.01246
Dipole moment mu (Debye): 4.9493
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1188.8217
Zero-point vibrational energy (Hartree): 0.149528
Internal energy at 0 K (Hartree): -398.121741
Internal energy at 298.15 K (Hartree): -398.113566
Enthalpy at 298.15 K (Hartree): -398.112622
Free energy at 298.15 K (Hartree): -398.154355
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1748.910881121
Atomization energy at 298.15 K (kcal/mol): -1759.778709492
Atomization enthalpy at 298.15 K (kcal/mol): -1769.854621505
Atomization free energy at 298.15 K (kcal/mol): -1626.1387452711