Molecule SMILES: C#CC1OC1CC1CO1
Rotational constants A, B, C (GHz): 4.14229, 0.82233, 0.73504
Dipole moment mu (Debye): 2.2558
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1509.2377
Zero-point vibrational energy (Hartree): 0.133315
Internal energy at 0 K (Hartree): -421.740767
Internal energy at 298.15 K (Hartree): -421.73186
Enthalpy at 298.15 K (Hartree): -421.730916
Free energy at 298.15 K (Hartree): -421.775536
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1682.9923156891
Atomization energy at 298.15 K (kcal/mol): -1692.512882237
Atomization enthalpy at 298.15 K (kcal/mol): -1701.995798245
Atomization free energy at 298.15 K (kcal/mol): -1568.670216033