Molecule SMILES: C#CCn1ccc(n1)N
Rotational constants A, B, C (GHz): 5.90127, 0.91431, 0.8049
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1367.2048
Zero-point vibrational energy (Hartree): 0.124934
Internal energy at 0 K (Hartree): -396.908119
Internal energy at 298.15 K (Hartree): -396.899542
Enthalpy at 298.15 K (Hartree): -396.898598
Free energy at 298.15 K (Hartree): -396.942069
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1615.203773437
Atomization energy at 298.15 K (kcal/mol): -1624.042237702
Atomization enthalpy at 298.15 K (kcal/mol): -1632.932157705
Atomization free energy at 298.15 K (kcal/mol): -1506.640951383