Molecule SMILES: CCC(C#C)(C#C)OC
Rotational constants A, B, C (GHz): 1.751, 1.36542, 1.30324
Dipole moment mu (Debye): 0.7825
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1207.1804
Zero-point vibrational energy (Hartree): 0.154004
Internal energy at 0 K (Hartree): -385.806225
Internal energy at 298.15 K (Hartree): -385.795461
Enthalpy at 298.15 K (Hartree): -385.794516
Free energy at 298.15 K (Hartree): -385.8415
Heat capacity at 298.15 K (cal/mol K): 39.076
Atomization energy at 0 K (kcal/mol): -1860.40103266
Atomization energy at 298.15 K (kcal/mol): -1870.534047992
Atomization enthalpy at 298.15 K (kcal/mol): -1881.202328501
Atomization free energy at 298.15 K (kcal/mol): -1733.281514458