Molecule SMILES: CC1(C=O)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.75882, 1.14822, 1.0367
Dipole moment mu (Debye): 3.1296
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1205.1735
Zero-point vibrational energy (Hartree): 0.13177
Internal energy at 0 K (Hartree): -421.788371
Internal energy at 298.15 K (Hartree): -421.77854
Enthalpy at 298.15 K (Hartree): -421.777596
Free energy at 298.15 K (Hartree): -421.823191
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -1712.864254125
Atomization energy at 298.15 K (kcal/mol): -1721.805002357
Atomization enthalpy at 298.15 K (kcal/mol): -1731.287918365
Atomization free energy at 298.15 K (kcal/mol): -1598.574157428