Molecule SMILES: OCC(O)C#CCC#C
Rotational constants A, B, C (GHz): 3.60104, 0.60418, 0.57235
Dipole moment mu (Debye): 2.4775
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1925.7912
Zero-point vibrational energy (Hartree): 0.132675
Internal energy at 0 K (Hartree): -421.748639
Internal energy at 298.15 K (Hartree): -421.738302
Enthalpy at 298.15 K (Hartree): -421.737358
Free energy at 298.15 K (Hartree): -421.7858
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -1687.9320665371
Atomization energy at 298.15 K (kcal/mol): -1696.555295215
Atomization enthalpy at 298.15 K (kcal/mol): -1706.038211223
Atomization free energy at 298.15 K (kcal/mol): -1575.110968409