Molecule SMILES: CC1(O)C(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.67457, 1.57013, 1.02419
Dipole moment mu (Debye): 3.9583
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1214.5357
Zero-point vibrational energy (Hartree): 0.131415
Internal energy at 0 K (Hartree): -421.787038
Internal energy at 298.15 K (Hartree): -421.77728
Enthalpy at 298.15 K (Hartree): -421.776336
Free energy at 298.15 K (Hartree): -421.821471
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1712.0277846281
Atomization energy at 298.15 K (kcal/mol): -1721.014341017
Atomization enthalpy at 298.15 K (kcal/mol): -1730.497257025
Atomization free energy at 298.15 K (kcal/mol): -1597.494841948