Molecule SMILES: CC#C
Rotational constants A, B, C (GHz): 160.28041, 8.59323, 8.59321
Dipole moment mu (Debye): 0.7156
Isotropic polarizability alpha (Bohr^3): 28.78
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 177.1963
Zero-point vibrational energy (Hartree): 0.05541
Internal energy at 0 K (Hartree): -116.609549
Internal energy at 298.15 K (Hartree): -116.60555
Enthalpy at 298.15 K (Hartree): -116.604606
Free energy at 298.15 K (Hartree): -116.633775
Heat capacity at 298.15 K (cal/mol K): 12.482
Atomization energy at 0 K (kcal/mol): -670.268090769
Atomization energy at 298.15 K (kcal/mol): -673.980434013
Atomization enthalpy at 298.15 K (kcal/mol): -677.537155025
Atomization free energy at 298.15 K (kcal/mol): -631.346845044