Molecule SMILES: C#CC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.07035, 1.79732, 1.76458
Dipole moment mu (Debye): 1.1021
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 793.2089
Zero-point vibrational energy (Hartree): 0.106267
Internal energy at 0 K (Hartree): -382.467867
Internal energy at 298.15 K (Hartree): -382.461115
Enthalpy at 298.15 K (Hartree): -382.46017
Free energy at 298.15 K (Hartree): -382.498769
Heat capacity at 298.15 K (cal/mol K): 25.892
Atomization energy at 0 K (kcal/mol): -1415.9357804511
Atomization energy at 298.15 K (kcal/mol): -1424.142343153
Atomization enthalpy at 298.15 K (kcal/mol): -1431.846271146
Atomization free energy at 298.15 K (kcal/mol): -1321.685183669