Molecule SMILES: CC#Cc1c(cn[nH]1)C
Rotational constants A, B, C (GHz): 3.35262, 0.97878, 0.76481
Dipole moment mu (Debye): 2.828
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1475.9345
Zero-point vibrational energy (Hartree): 0.13613
Internal energy at 0 K (Hartree): -380.884268
Internal energy at 298.15 K (Hartree): -380.874795
Enthalpy at 298.15 K (Hartree): -380.873851
Free energy at 298.15 K (Hartree): -380.921049
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1748.8412276221
Atomization energy at 298.15 K (kcal/mol): -1758.0066240761
Atomization enthalpy at 298.15 K (kcal/mol): -1767.489540084
Atomization free energy at 298.15 K (kcal/mol): -1635.6775095801