Molecule SMILES: C#CC(=O)CO
Rotational constants A, B, C (GHz): 8.88065, 2.27616, 1.83245
Dipole moment mu (Debye): 4.1336
Isotropic polarizability alpha (Bohr^3): 46.43
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 617.4214
Zero-point vibrational energy (Hartree): 0.070046
Internal energy at 0 K (Hartree): -305.130313
Internal energy at 298.15 K (Hartree): -305.123605
Enthalpy at 298.15 K (Hartree): -305.122661
Free energy at 298.15 K (Hartree): -305.160728
Heat capacity at 298.15 K (cal/mol K): 22.333
Atomization energy at 0 K (kcal/mol): -1012.156329275
Atomization energy at 298.15 K (kcal/mol): -1016.835036379
Atomization enthalpy at 298.15 K (kcal/mol): -1022.168862879
Atomization free energy at 298.15 K (kcal/mol): -949.225334192