Molecule SMILES: C#CC1NC11CC=CC1
Rotational constants A, B, C (GHz): 3.43623, 1.17975, 1.01609
Dipole moment mu (Debye): 1.6888
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1201.5686
Zero-point vibrational energy (Hartree): 0.14755
Internal energy at 0 K (Hartree): -364.762639
Internal energy at 298.15 K (Hartree): -364.754418
Enthalpy at 298.15 K (Hartree): -364.753474
Free energy at 298.15 K (Hartree): -364.796104
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1821.122106805
Atomization energy at 298.15 K (kcal/mol): -1831.96232478
Atomization enthalpy at 298.15 K (kcal/mol): -1842.038236793
Atomization free energy at 298.15 K (kcal/mol): -1699.500194952