Molecule SMILES: Cc1c(nn[nH]1)CC#C
Rotational constants A, B, C (GHz): 3.06445, 1.25295, 0.96012
Dipole moment mu (Debye): 4.3239
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1196.9516
Zero-point vibrational energy (Hartree): 0.123946
Internal energy at 0 K (Hartree): -396.904202
Internal energy at 298.15 K (Hartree): -396.895471
Enthalpy at 298.15 K (Hartree): -396.894527
Free energy at 298.15 K (Hartree): -396.938386
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1612.7458206841
Atomization energy at 298.15 K (kcal/mol): -1621.4876485631
Atomization enthalpy at 298.15 K (kcal/mol): -1630.377568566
Atomization free energy at 298.15 K (kcal/mol): -1504.3298357361