Molecule SMILES: CC#CC1=CCCC1
Rotational constants A, B, C (GHz): 6.90876, 0.94018, 0.8474
Dipole moment mu (Debye): 0.272
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1384.6579
Zero-point vibrational energy (Hartree): 0.154007
Internal energy at 0 K (Hartree): -310.672406
Internal energy at 298.15 K (Hartree): -310.66385
Enthalpy at 298.15 K (Hartree): -310.662906
Free energy at 298.15 K (Hartree): -310.707267
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1816.9523095001
Atomization energy at 298.15 K (kcal/mol): -1827.5823119601
Atomization enthalpy at 298.15 K (kcal/mol): -1837.658851482
Atomization free energy at 298.15 K (kcal/mol): -1698.956144649