Molecule SMILES: Cn1c(ccn1)C#C
Rotational constants A, B, C (GHz): 3.8273, 1.95502, 1.30477
Dipole moment mu (Debye): 1.7857
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 886.0384
Zero-point vibrational energy (Hartree): 0.107775
Internal energy at 0 K (Hartree): -341.577478
Internal energy at 298.15 K (Hartree): -341.570001
Enthalpy at 298.15 K (Hartree): -341.569057
Free energy at 298.15 K (Hartree): -341.609949
Heat capacity at 298.15 K (cal/mol K): 26.826
Atomization energy at 0 K (kcal/mol): -1460.518412374
Atomization energy at 298.15 K (kcal/mol): -1468.270031051
Atomization enthalpy at 298.15 K (kcal/mol): -1475.974586553
Atomization free energy at 298.15 K (kcal/mol): -1367.148210719