Molecule SMILES: C#CC1COC(O1)C#C
Rotational constants A, B, C (GHz): 4.8703, 1.02243, 0.96214
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1209.934
Zero-point vibrational energy (Hartree): 0.110449
Internal energy at 0 K (Hartree): -420.540738
Internal energy at 298.15 K (Hartree): -420.532247
Enthalpy at 298.15 K (Hartree): -420.531303
Free energy at 298.15 K (Hartree): -420.574852
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1557.814937842
Atomization energy at 298.15 K (kcal/mol): -1565.819442646
Atomization enthalpy at 298.15 K (kcal/mol): -1574.116366644
Atomization free energy at 298.15 K (kcal/mol): -1456.4527815631