Molecule SMILES: OCCOC(CO)C#C
Rotational constants A, B, C (GHz): 2.41166, 0.94872, 0.83517
Dipole moment mu (Debye): 2.5183
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1462.9891
Zero-point vibrational energy (Hartree): 0.155858
Internal energy at 0 K (Hartree): -460.098555
Internal energy at 298.15 K (Hartree): -460.087962
Enthalpy at 298.15 K (Hartree): -460.087017
Free energy at 298.15 K (Hartree): -460.136308
Heat capacity at 298.15 K (cal/mol K): 37.217
Atomization energy at 0 K (kcal/mol): -1770.4890331041
Atomization energy at 298.15 K (kcal/mol): -1780.728097457
Atomization enthalpy at 298.15 K (kcal/mol): -1791.396377966
Atomization free energy at 298.15 K (kcal/mol): -1644.41243486