Molecule SMILES: CC1OC(C#C)C1O
Rotational constants A, B, C (GHz): 2.91872, 1.79547, 1.58461
Dipole moment mu (Debye): 0.6886
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 889.9116
Zero-point vibrational energy (Hartree): 0.128269
Internal energy at 0 K (Hartree): -383.684653
Internal energy at 298.15 K (Hartree): -383.676337
Enthalpy at 298.15 K (Hartree): -383.675393
Free energy at 298.15 K (Hartree): -383.717466
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1551.6283266111
Atomization energy at 298.15 K (kcal/mol): -1560.630570725
Atomization enthalpy at 298.15 K (kcal/mol): -1569.521118237
Atomization free energy at 298.15 K (kcal/mol): -1445.205937756