Molecule SMILES: C#CC12CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 4.69413, 1.07475, 1.00271
Dipole moment mu (Debye): 2.8743
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1188.0559
Zero-point vibrational energy (Hartree): 0.122783
Internal energy at 0 K (Hartree): -400.638213
Internal energy at 298.15 K (Hartree): -400.630351
Enthalpy at 298.15 K (Hartree): -400.629406
Free energy at 298.15 K (Hartree): -400.670506
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1606.7104391221
Atomization energy at 298.15 K (kcal/mol): -1615.9981998311
Atomization enthalpy at 298.15 K (kcal/mol): -1624.887492325
Atomization free energy at 298.15 K (kcal/mol): -1497.4680248211