Molecule SMILES: OC(C#C)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.84903, 0.97421, 0.9088
Dipole moment mu (Debye): 2.2669
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1300.6943
Zero-point vibrational energy (Hartree): 0.133125
Internal energy at 0 K (Hartree): -458.888439
Internal energy at 298.15 K (Hartree): -458.87905
Enthalpy at 298.15 K (Hartree): -458.878106
Free energy at 298.15 K (Hartree): -458.92307
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1638.9819719741
Atomization energy at 298.15 K (kcal/mol): -1648.199451675
Atomization enthalpy at 298.15 K (kcal/mol): -1657.682367683
Atomization free energy at 298.15 K (kcal/mol): -1524.317252404