Molecule SMILES: CCCC#CC
Rotational constants A, B, C (GHz): 17.88474, 1.19749, 1.15436
Dipole moment mu (Debye): 0.1495
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1048.5765
Zero-point vibrational energy (Hartree): 0.141123
Internal energy at 0 K (Hartree): -234.48564
Internal energy at 298.15 K (Hartree): -234.477444
Enthalpy at 298.15 K (Hartree): -234.4765
Free energy at 298.15 K (Hartree): -234.519304
Heat capacity at 298.15 K (cal/mol K): 27.01
Atomization energy at 0 K (kcal/mol): -1507.451065502
Atomization energy at 298.15 K (kcal/mol): -1516.528610696
Atomization enthalpy at 298.15 K (kcal/mol): -1525.420413226
Atomization free energy at 298.15 K (kcal/mol): -1406.958009188