Molecule SMILES: CC#Cc1[nH]nc(n1)C
Rotational constants A, B, C (GHz): 6.55072, 0.75275, 0.68089
Dipole moment mu (Debye): 3.1471
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1644.1675
Zero-point vibrational energy (Hartree): 0.124536
Internal energy at 0 K (Hartree): -396.948714
Internal energy at 298.15 K (Hartree): -396.939567
Enthalpy at 298.15 K (Hartree): -396.938622
Free energy at 298.15 K (Hartree): -396.984602
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1640.677501292
Atomization energy at 298.15 K (kcal/mol): -1649.1582854271
Atomization enthalpy at 298.15 K (kcal/mol): -1658.047577921
Atomization free energy at 298.15 K (kcal/mol): -1533.33079168