Molecule SMILES: CC1OC(C#C)C1C=O
Rotational constants A, B, C (GHz): 2.08165, 1.53012, 1.12861
Dipole moment mu (Debye): 1.722
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1131.6711
Zero-point vibrational energy (Hartree): 0.132525
Internal energy at 0 K (Hartree): -421.777247
Internal energy at 298.15 K (Hartree): -421.767974
Enthalpy at 298.15 K (Hartree): -421.767029
Free energy at 298.15 K (Hartree): -421.81228
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1705.8838440091
Atomization energy at 298.15 K (kcal/mol): -1715.174742263
Atomization enthalpy at 298.15 K (kcal/mol): -1724.657030762
Atomization free energy at 298.15 K (kcal/mol): -1591.7274067291