Molecule SMILES: C#CC12CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 4.51478, 1.07997, 1.00095
Dipole moment mu (Debye): 2.6248
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1201.0418
Zero-point vibrational energy (Hartree): 0.135801
Internal energy at 0 K (Hartree): -380.760407
Internal energy at 298.15 K (Hartree): -380.752478
Enthalpy at 298.15 K (Hartree): -380.751533
Free energy at 298.15 K (Hartree): -380.792742
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1671.117335373
Atomization energy at 298.15 K (kcal/mol): -1681.2516057231
Atomization enthalpy at 298.15 K (kcal/mol): -1690.733894222
Atomization free energy at 298.15 K (kcal/mol): -1555.1637123171