Molecule SMILES: C#CC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.72235, 1.55792, 1.35018
Dipole moment mu (Debye): 0.4407
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 934.0728
Zero-point vibrational energy (Hartree): 0.112881
Internal energy at 0 K (Hartree): -420.527287
Internal energy at 298.15 K (Hartree): -420.520736
Enthalpy at 298.15 K (Hartree): -420.519792
Free energy at 298.15 K (Hartree): -420.55818
Heat capacity at 298.15 K (cal/mol K): 26.621
Atomization energy at 0 K (kcal/mol): -1549.3743142831
Atomization energy at 298.15 K (kcal/mol): -1558.596186547
Atomization enthalpy at 298.15 K (kcal/mol): -1566.893110545
Atomization free energy at 298.15 K (kcal/mol): -1445.990951515