Molecule SMILES: CC(C#C)C#CCCO
Rotational constants A, B, C (GHz): 3.28581, 0.60028, 0.52551
Dipole moment mu (Debye): 0.8601
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2075.7562
Zero-point vibrational energy (Hartree): 0.155732
Internal energy at 0 K (Hartree): -385.823117
Internal energy at 298.15 K (Hartree): -385.812113
Enthalpy at 298.15 K (Hartree): -385.811168
Free energy at 298.15 K (Hartree): -385.860954
Heat capacity at 298.15 K (cal/mol K): 38.192
Atomization energy at 0 K (kcal/mol): -1871.0009146881
Atomization energy at 298.15 K (kcal/mol): -1880.9833278601
Atomization enthalpy at 298.15 K (kcal/mol): -1891.651608369
Atomization free energy at 298.15 K (kcal/mol): -1745.4890745441