Molecule SMILES: CC1C(O)C1C(O)C#C
Rotational constants A, B, C (GHz): 2.49108, 1.20308, 0.9466
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1287.4365
Zero-point vibrational energy (Hartree): 0.155931
Internal energy at 0 K (Hartree): -422.962407
Internal energy at 298.15 K (Hartree): -422.952106
Enthalpy at 298.15 K (Hartree): -422.951162
Free energy at 298.15 K (Hartree): -422.997808
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -1821.7307905351
Atomization energy at 298.15 K (kcal/mol): -1832.1537150251
Atomization enthalpy at 298.15 K (kcal/mol): -1842.822623043
Atomization free energy at 298.15 K (kcal/mol): -1694.4343147951