Molecule SMILES: C#CC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.43796, 1.99402, 1.62081
Dipole moment mu (Debye): 0.1531
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 759.7604
Zero-point vibrational energy (Hartree): 0.081388
Internal energy at 0 K (Hartree): -381.177085
Internal energy at 298.15 K (Hartree): -381.17094
Enthalpy at 298.15 K (Hartree): -381.169996
Free energy at 298.15 K (Hartree): -381.207252
Heat capacity at 298.15 K (cal/mol K): 24.019
Atomization energy at 0 K (kcal/mol): -1233.810078327
Atomization energy at 298.15 K (kcal/mol): -1240.620433504
Atomization enthalpy at 298.15 K (kcal/mol): -1247.1389969961
Atomization free energy at 298.15 K (kcal/mol): -1152.469224202