Molecule SMILES: CC(C)CC#C
Rotational constants A, B, C (GHz): 7.28576, 2.0531, 1.72307
Dipole moment mu (Debye): 0.6828
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 738.9549
Zero-point vibrational energy (Hartree): 0.140781
Internal energy at 0 K (Hartree): -234.476081
Internal energy at 298.15 K (Hartree): -234.46852
Enthalpy at 298.15 K (Hartree): -234.467575
Free energy at 298.15 K (Hartree): -234.506975
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1501.452706971
Atomization energy at 298.15 K (kcal/mol): -1510.92872038
Atomization enthalpy at 298.15 K (kcal/mol): -1519.819895401
Atomization free energy at 298.15 K (kcal/mol): -1399.221450727