Molecule SMILES: OCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.25729, 1.48567, 1.18341
Dipole moment mu (Debye): 2.5882
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1021.5249
Zero-point vibrational energy (Hartree): 0.155178
Internal energy at 0 K (Hartree): -384.942162
Internal energy at 298.15 K (Hartree): -384.934571
Enthalpy at 298.15 K (Hartree): -384.933627
Free energy at 298.15 K (Hartree): -384.974136
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1712.874921778
Atomization energy at 298.15 K (kcal/mol): -1724.109215405
Atomization enthalpy at 298.15 K (kcal/mol): -1734.185754927
Atomization free energy at 298.15 K (kcal/mol): -1592.5550911