Molecule SMILES: C#CC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.17055, 1.50553, 1.3538
Dipole moment mu (Debye): 1.4898
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 993.3437
Zero-point vibrational energy (Hartree): 0.136508
Internal energy at 0 K (Hartree): -421.762741
Internal energy at 298.15 K (Hartree): -421.755335
Enthalpy at 298.15 K (Hartree): -421.754391
Free energy at 298.15 K (Hartree): -421.794536
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1696.7811984551
Atomization energy at 298.15 K (kcal/mol): -1707.243656012
Atomization enthalpy at 298.15 K (kcal/mol): -1716.72657202
Atomization free energy at 298.15 K (kcal/mol): -1580.592887033