Molecule SMILES: C#CC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.32759, 1.32215, 1.20857
Dipole moment mu (Debye): 1.2138
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1009.4302
Zero-point vibrational energy (Hartree): 0.11212
Internal energy at 0 K (Hartree): -420.511346
Internal energy at 298.15 K (Hartree): -420.504556
Enthalpy at 298.15 K (Hartree): -420.503612
Free energy at 298.15 K (Hartree): -420.542635
Heat capacity at 298.15 K (cal/mol K): 27.125
Atomization energy at 0 K (kcal/mol): -1539.3711933141
Atomization energy at 298.15 K (kcal/mol): -1548.443090927
Atomization enthalpy at 298.15 K (kcal/mol): -1556.740014925
Atomization free energy at 298.15 K (kcal/mol): -1436.23632411