Molecule SMILES: C#CC12OC3C1COC23
Rotational constants A, B, C (GHz): 2.92191, 1.67921, 1.36094
Dipole moment mu (Debye): 1.5989
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 948.6158
Zero-point vibrational energy (Hartree): 0.112143
Internal energy at 0 K (Hartree): -420.518375
Internal energy at 298.15 K (Hartree): -420.511492
Enthalpy at 298.15 K (Hartree): -420.510548
Free energy at 298.15 K (Hartree): -420.549589
Heat capacity at 298.15 K (cal/mol K): 27.545
Atomization energy at 0 K (kcal/mol): -1543.7819540751
Atomization energy at 298.15 K (kcal/mol): -1552.795493351
Atomization enthalpy at 298.15 K (kcal/mol): -1561.092417349
Atomization free energy at 298.15 K (kcal/mol): -1440.6000216961