Molecule SMILES: CC#Cc1c(nn[nH]1)C
Rotational constants A, B, C (GHz): 3.485, 0.97003, 0.76605
Dipole moment mu (Debye): 4.9525
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1456.2581
Zero-point vibrational energy (Hartree): 0.123915
Internal energy at 0 K (Hartree): -396.922853
Internal energy at 298.15 K (Hartree): -396.913547
Enthalpy at 298.15 K (Hartree): -396.912603
Free energy at 298.15 K (Hartree): -396.959962
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1624.449491043
Atomization energy at 298.15 K (kcal/mol): -1632.8305012471
Atomization enthalpy at 298.15 K (kcal/mol): -1641.72042125
Atomization free energy at 298.15 K (kcal/mol): -1517.8689699201