Molecule SMILES: CCC#CC#CCCO
Rotational constants A, B, C (GHz): 11.53271, 0.37113, 0.36279
Dipole moment mu (Debye): 1.4512
Isotropic polarizability alpha (Bohr^3): 101.88
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 2957.1958
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -385.848458
Internal energy at 298.15 K (Hartree): -385.837517
Enthalpy at 298.15 K (Hartree): -385.836572
Free energy at 298.15 K (Hartree): -385.8863
Heat capacity at 298.15 K (cal/mol K): 37.109
Atomization energy at 0 K (kcal/mol): -1886.9026202571
Atomization energy at 298.15 K (kcal/mol): -1896.9245664961
Atomization enthalpy at 298.15 K (kcal/mol): -1907.592847005
Atomization free energy at 298.15 K (kcal/mol): -1761.3939176581