Molecule SMILES: OCC#CC(O)C1CO1
Rotational constants A, B, C (GHz): 3.45934, 0.72631, 0.6483
Dipole moment mu (Debye): 1.2392
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1710.2815
Zero-point vibrational energy (Hartree): 0.133707
Internal energy at 0 K (Hartree): -458.890115
Internal energy at 298.15 K (Hartree): -458.880336
Enthalpy at 298.15 K (Hartree): -458.879392
Free energy at 298.15 K (Hartree): -458.926603
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1640.0336770581
Atomization energy at 298.15 K (kcal/mol): -1649.0064282491
Atomization enthalpy at 298.15 K (kcal/mol): -1658.489344257
Atomization free energy at 298.15 K (kcal/mol): -1526.5342417011