Molecule SMILES: O=C1OCCOC1C#C
Rotational constants A, B, C (GHz): 2.27687, 1.72389, 1.18394
Dipole moment mu (Debye): 3.6345
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1036.8133
Zero-point vibrational energy (Hartree): 0.112049
Internal energy at 0 K (Hartree): -457.745847
Internal energy at 298.15 K (Hartree): -457.737816
Enthalpy at 298.15 K (Hartree): -457.736872
Free energy at 298.15 K (Hartree): -457.778893
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1549.8468285601
Atomization energy at 298.15 K (kcal/mol): -1558.1393599951
Atomization enthalpy at 298.15 K (kcal/mol): -1566.436283993
Atomization free energy at 298.15 K (kcal/mol): -1447.558468997