Molecule SMILES: C#CC1COC2COC12
Rotational constants A, B, C (GHz): 3.10039, 1.46356, 1.15573
Dipole moment mu (Debye): 0.9168
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1061.9508
Zero-point vibrational energy (Hartree): 0.136435
Internal energy at 0 K (Hartree): -421.772499
Internal energy at 298.15 K (Hartree): -421.764831
Enthalpy at 298.15 K (Hartree): -421.763886
Free energy at 298.15 K (Hartree): -421.804841
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1702.9044312771
Atomization energy at 298.15 K (kcal/mol): -1713.2024814761
Atomization enthalpy at 298.15 K (kcal/mol): -1722.6847699751
Atomization free energy at 298.15 K (kcal/mol): -1587.059367278