Molecule SMILES: CCc1[nH]cc(n1)C#C
Rotational constants A, B, C (GHz): 4.62445, 0.91304, 0.81312
Dipole moment mu (Debye): 4.0794
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1424.2452
Zero-point vibrational energy (Hartree): 0.136138
Internal energy at 0 K (Hartree): -380.890489
Internal energy at 298.15 K (Hartree): -380.881692
Enthalpy at 298.15 K (Hartree): -380.880748
Free energy at 298.15 K (Hartree): -380.924734
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1752.744961111
Atomization energy at 298.15 K (kcal/mol): -1762.334553649
Atomization enthalpy at 298.15 K (kcal/mol): -1771.817469657
Atomization free energy at 298.15 K (kcal/mol): -1637.989880245