Molecule SMILES: O=C1COC(CC#C)O1
Rotational constants A, B, C (GHz): 3.73163, 1.02633, 0.83821
Dipole moment mu (Debye): 2.7643
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1304.3087
Zero-point vibrational energy (Hartree): 0.111182
Internal energy at 0 K (Hartree): -457.766208
Internal energy at 298.15 K (Hartree): -457.757924
Enthalpy at 298.15 K (Hartree): -457.75698
Free energy at 298.15 K (Hartree): -457.800003
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1562.6235393091
Atomization energy at 298.15 K (kcal/mol): -1570.757310967
Atomization enthalpy at 298.15 K (kcal/mol): -1579.054234965
Atomization free energy at 298.15 K (kcal/mol): -1460.805183987