Molecule SMILES: N#CC12CC(CN1)C=C2
Rotational constants A, B, C (GHz): 3.43105, 1.47935, 1.33191
Dipole moment mu (Debye): 4.4729
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 987.5561
Zero-point vibrational energy (Hartree): 0.139382
Internal energy at 0 K (Hartree): -380.874407
Internal energy at 298.15 K (Hartree): -380.867493
Enthalpy at 298.15 K (Hartree): -380.866549
Free energy at 298.15 K (Hartree): -380.90547
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1742.6533613731
Atomization energy at 298.15 K (kcal/mol): -1753.4245533581
Atomization enthalpy at 298.15 K (kcal/mol): -1762.907469366
Atomization free energy at 298.15 K (kcal/mol): -1625.901546869