Molecule SMILES: OCCC(O)CC#C
Rotational constants A, B, C (GHz): 6.77141, 0.79679, 0.74647
Dipole moment mu (Debye): 0.8258
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1479.2919
Zero-point vibrational energy (Hartree): 0.150422
Internal energy at 0 K (Hartree): -384.896658
Internal energy at 298.15 K (Hartree): -384.886766
Enthalpy at 298.15 K (Hartree): -384.885822
Free energy at 298.15 K (Hartree): -384.931725
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -1684.320752242
Atomization energy at 298.15 K (kcal/mol): -1694.1111476601
Atomization enthalpy at 298.15 K (kcal/mol): -1704.187687182
Atomization free energy at 298.15 K (kcal/mol): -1565.941806901