Molecule SMILES: C#CC1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.42764, 1.43487, 1.39005
Dipole moment mu (Debye): 1.6381
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 989.9546
Zero-point vibrational energy (Hartree): 0.136247
Internal energy at 0 K (Hartree): -421.757504
Internal energy at 298.15 K (Hartree): -421.750177
Enthalpy at 298.15 K (Hartree): -421.749233
Free energy at 298.15 K (Hartree): -421.789047
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1693.4949338221
Atomization energy at 298.15 K (kcal/mol): -1704.00696459
Atomization enthalpy at 298.15 K (kcal/mol): -1713.489880598
Atomization free energy at 298.15 K (kcal/mol): -1577.148490132