Molecule SMILES: OCCC#CC1CO1
Rotational constants A, B, C (GHz): 9.05185, 0.64221, 0.624
Dipole moment mu (Debye): 0.865
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1731.7192
Zero-point vibrational energy (Hartree): 0.128546
Internal energy at 0 K (Hartree): -383.677681
Internal energy at 298.15 K (Hartree): -383.668643
Enthalpy at 298.15 K (Hartree): -383.667699
Free energy at 298.15 K (Hartree): -383.71442
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1547.2533338631
Atomization energy at 298.15 K (kcal/mol): -1555.802516479
Atomization enthalpy at 298.15 K (kcal/mol): -1564.693063991
Atomization free energy at 298.15 K (kcal/mol): -1443.2945453421