Molecule SMILES: CCc1c(c[nH]n1)C#C
Rotational constants A, B, C (GHz): 1.95416, 1.7462, 0.98654
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1192.0002
Zero-point vibrational energy (Hartree): 0.136374
Internal energy at 0 K (Hartree): -380.873723
Internal energy at 298.15 K (Hartree): -380.864983
Enthalpy at 298.15 K (Hartree): -380.864038
Free energy at 298.15 K (Hartree): -380.907571
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1742.224145217
Atomization energy at 298.15 K (kcal/mol): -1751.849505768
Atomization enthalpy at 298.15 K (kcal/mol): -1761.331794267
Atomization free energy at 298.15 K (kcal/mol): -1627.2199432781