Molecule SMILES: CC1C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 3.23321, 1.54099, 1.41362
Dipole moment mu (Debye): 1.5453
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 956.7258
Zero-point vibrational energy (Hartree): 0.12717
Internal energy at 0 K (Hartree): -383.681767
Internal energy at 298.15 K (Hartree): -383.672873
Enthalpy at 298.15 K (Hartree): -383.671929
Free energy at 298.15 K (Hartree): -383.714674
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1549.817335637
Atomization energy at 298.15 K (kcal/mol): -1558.456879549
Atomization enthalpy at 298.15 K (kcal/mol): -1567.347427061
Atomization free energy at 298.15 K (kcal/mol): -1443.453932628