Molecule SMILES: CC#CC#CC(O)CO
Rotational constants A, B, C (GHz): 6.39859, 0.47752, 0.45439
Dipole moment mu (Debye): 3.3456
Isotropic polarizability alpha (Bohr^3): 94.18
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 2354.1665
Zero-point vibrational energy (Hartree): 0.133113
Internal energy at 0 K (Hartree): -421.775607
Internal energy at 298.15 K (Hartree): -421.764973
Enthalpy at 298.15 K (Hartree): -421.764029
Free energy at 298.15 K (Hartree): -421.81448
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1704.8547292491
Atomization energy at 298.15 K (kcal/mol): -1713.2915877541
Atomization enthalpy at 298.15 K (kcal/mol): -1722.774503762
Atomization free energy at 298.15 K (kcal/mol): -1593.1079265291