Molecule SMILES: OCCC1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.26993, 1.03124, 0.80494
Dipole moment mu (Debye): 0.974
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1448.1788
Zero-point vibrational energy (Hartree): 0.155897
Internal energy at 0 K (Hartree): -422.968657
Internal energy at 298.15 K (Hartree): -422.958489
Enthalpy at 298.15 K (Hartree): -422.957545
Free energy at 298.15 K (Hartree): -423.003906
Heat capacity at 298.15 K (cal/mol K): 37.485
Atomization energy at 0 K (kcal/mol): -1825.6527217851
Atomization energy at 298.15 K (kcal/mol): -1836.159104972
Atomization enthalpy at 298.15 K (kcal/mol): -1846.82801299
Atomization free energy at 298.15 K (kcal/mol): -1698.260864677