Molecule SMILES: C#CCOC(C=O)C=O
Rotational constants A, B, C (GHz): 3.005, 0.88707, 0.71571
Dipole moment mu (Debye): 2.0355
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1493.5687
Zero-point vibrational energy (Hartree): 0.106803
Internal energy at 0 K (Hartree): -457.716933
Internal energy at 298.15 K (Hartree): -457.707139
Enthalpy at 298.15 K (Hartree): -457.706194
Free energy at 298.15 K (Hartree): -457.752945
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1531.7030333341
Atomization energy at 298.15 K (kcal/mol): -1538.889266402
Atomization enthalpy at 298.15 K (kcal/mol): -1547.185562891
Atomization free energy at 298.15 K (kcal/mol): -1431.275865465