Molecule SMILES: O=C1COC(O1)C#C
Rotational constants A, B, C (GHz): 4.20575, 1.6283, 1.42259
Dipole moment mu (Debye): 2.7972
Isotropic polarizability alpha (Bohr^3): 55.7
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 853.4151
Zero-point vibrational energy (Hartree): 0.08291
Internal energy at 0 K (Hartree): -418.467533
Internal energy at 298.15 K (Hartree): -418.46064
Enthalpy at 298.15 K (Hartree): -418.459696
Free energy at 298.15 K (Hartree): -418.499117
Heat capacity at 298.15 K (cal/mol K): 24.719
Atomization energy at 0 K (kcal/mol): -1279.3929595961
Atomization energy at 298.15 K (kcal/mol): -1285.733310532
Atomization enthalpy at 298.15 K (kcal/mol): -1292.251874024
Atomization free energy at 298.15 K (kcal/mol): -1198.685262052