Molecule SMILES: C#Cc1c(n[nH]n1)C#C
Rotational constants A, B, C (GHz): 1.98958, 1.9732, 0.99068
Dipole moment mu (Debye): 0.0597
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1086.1638
Zero-point vibrational energy (Hartree): 0.077708
Internal energy at 0 K (Hartree): -394.467602
Internal energy at 298.15 K (Hartree): -394.460044
Enthalpy at 298.15 K (Hartree): -394.4591
Free energy at 298.15 K (Hartree): -394.499772
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1339.460631112
Atomization energy at 298.15 K (kcal/mol): -1345.384316072
Atomization enthalpy at 298.15 K (kcal/mol): -1351.902252055
Atomization free energy at 298.15 K (kcal/mol): -1256.5227665821