Molecule SMILES: C#CC12OC1C1COC21
Rotational constants A, B, C (GHz): 4.11082, 1.32758, 1.19607
Dipole moment mu (Debye): 2.8209
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1029.241
Zero-point vibrational energy (Hartree): 0.111402
Internal energy at 0 K (Hartree): -420.510948
Internal energy at 298.15 K (Hartree): -420.503773
Enthalpy at 298.15 K (Hartree): -420.502829
Free energy at 298.15 K (Hartree): -420.542468
Heat capacity at 298.15 K (cal/mol K): 28.196
Atomization energy at 0 K (kcal/mol): -1539.1214447321
Atomization energy at 298.15 K (kcal/mol): -1547.9517513801
Atomization enthalpy at 298.15 K (kcal/mol): -1556.248675378
Atomization free energy at 298.15 K (kcal/mol): -1436.131530107