Molecule SMILES: C#CC1C2CCN=CN12
Rotational constants A, B, C (GHz): 2.39117, 1.68872, 1.5556
Dipole moment mu (Debye): 2.248
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 963.84
Zero-point vibrational energy (Hartree): 0.137
Internal energy at 0 K (Hartree): -380.812513
Internal energy at 298.15 K (Hartree): -380.804745
Enthalpy at 298.15 K (Hartree): -380.803801
Free energy at 298.15 K (Hartree): -380.844697
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1703.8143193271
Atomization energy at 298.15 K (kcal/mol): -1714.0496186261
Atomization enthalpy at 298.15 K (kcal/mol): -1723.532534634
Atomization free energy at 298.15 K (kcal/mol): -1587.7659424121