Molecule SMILES: COC(=O)C(O)C#CC
Rotational constants A, B, C (GHz): 2.25544, 0.99098, 0.76227
Dipole moment mu (Debye): 3.0141
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1533.8309
Zero-point vibrational energy (Hartree): 0.1323
Internal energy at 0 K (Hartree): -458.96303
Internal energy at 298.15 K (Hartree): -458.952224
Enthalpy at 298.15 K (Hartree): -458.95128
Free energy at 298.15 K (Hartree): -459.00238
Heat capacity at 298.15 K (cal/mol K): 35.55
Atomization energy at 0 K (kcal/mol): -1685.7884957931
Atomization energy at 298.15 K (kcal/mol): -1694.116795241
Atomization enthalpy at 298.15 K (kcal/mol): -1703.599711249
Atomization free energy at 298.15 K (kcal/mol): -1574.084991194