Molecule SMILES: CC12CC1(NC=N2)C#N
Rotational constants A, B, C (GHz): 2.60263, 1.67579, 1.26258
Dipole moment mu (Debye): 2.4879
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1006.8097
Zero-point vibrational energy (Hartree): 0.124865
Internal energy at 0 K (Hartree): -396.944217
Internal energy at 298.15 K (Hartree): -396.936149
Enthalpy at 298.15 K (Hartree): -396.935205
Free energy at 298.15 K (Hartree): -396.976535
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1637.855593319
Atomization energy at 298.15 K (kcal/mol): -1647.0134596651
Atomization enthalpy at 298.15 K (kcal/mol): -1655.903379668
Atomization free energy at 298.15 K (kcal/mol): -1528.2686765771