Molecule SMILES: O=CCOC(C=O)C#C
Rotational constants A, B, C (GHz): 2.91215, 0.81475, 0.66262
Dipole moment mu (Debye): 1.7193
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1585.7462
Zero-point vibrational energy (Hartree): 0.106454
Internal energy at 0 K (Hartree): -457.716128
Internal energy at 298.15 K (Hartree): -457.706001
Enthalpy at 298.15 K (Hartree): -457.705056
Free energy at 298.15 K (Hartree): -457.753305
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1531.1978885891
Atomization energy at 298.15 K (kcal/mol): -1538.17516116
Atomization enthalpy at 298.15 K (kcal/mol): -1546.471457649
Atomization free energy at 298.15 K (kcal/mol): -1431.501768705