Molecule SMILES: OC(C#C)C1COCO1
Rotational constants A, B, C (GHz): 3.03015, 1.20608, 0.93765
Dipole moment mu (Debye): 1.6312
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1225.7721
Zero-point vibrational energy (Hartree): 0.134498
Internal energy at 0 K (Hartree): -458.912966
Internal energy at 298.15 K (Hartree): -458.903955
Enthalpy at 298.15 K (Hartree): -458.903011
Free energy at 298.15 K (Hartree): -458.947371
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1654.3728852171
Atomization energy at 298.15 K (kcal/mol): -1663.82756332
Atomization enthalpy at 298.15 K (kcal/mol): -1673.310479328
Atomization free energy at 298.15 K (kcal/mol): -1539.5663486131