Molecule SMILES: COCC#CC(O)CO
Rotational constants A, B, C (GHz): 4.48451, 0.51761, 0.49197
Dipole moment mu (Debye): 3.279
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 2241.1599
Zero-point vibrational energy (Hartree): 0.156122
Internal energy at 0 K (Hartree): -460.105291
Internal energy at 298.15 K (Hartree): -460.094394
Enthalpy at 298.15 K (Hartree): -460.09345
Free energy at 298.15 K (Hartree): -460.143313
Heat capacity at 298.15 K (cal/mol K): 37.143
Atomization energy at 0 K (kcal/mol): -1774.7159337281
Atomization energy at 298.15 K (kcal/mol): -1784.7642353451
Atomization enthalpy at 298.15 K (kcal/mol): -1795.433143363
Atomization free energy at 298.15 K (kcal/mol): -1648.808135405