Molecule SMILES: CCC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 2.46551, 1.78591, 1.3618
Dipole moment mu (Debye): 0.9995
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 984.2458
Zero-point vibrational energy (Hartree): 0.125912
Internal energy at 0 K (Hartree): -346.527857
Internal energy at 298.15 K (Hartree): -346.518451
Enthalpy at 298.15 K (Hartree): -346.517507
Free energy at 298.15 K (Hartree): -346.561261
Heat capacity at 298.15 K (cal/mol K): 34.534
Atomization energy at 0 K (kcal/mol): -1589.91327821
Atomization energy at 298.15 K (kcal/mol): -1598.2321650231
Atomization enthalpy at 298.15 K (kcal/mol): -1607.122712535
Atomization free energy at 298.15 K (kcal/mol): -1484.117770846