Molecule SMILES: O=C1CC2OC1C2C#C
Rotational constants A, B, C (GHz): 4.10964, 1.19017, 1.1045
Dipole moment mu (Debye): 2.5604
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1091.3109
Zero-point vibrational energy (Hartree): 0.111845
Internal energy at 0 K (Hartree): -420.575877
Internal energy at 298.15 K (Hartree): -420.568502
Enthalpy at 298.15 K (Hartree): -420.567558
Free energy at 298.15 K (Hartree): -420.607767
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1579.864976593
Atomization energy at 298.15 K (kcal/mol): -1588.5697814411
Atomization enthalpy at 298.15 K (kcal/mol): -1596.866705439
Atomization free energy at 298.15 K (kcal/mol): -1477.107240298