Molecule SMILES: C1C2OCOC1C=C2
Rotational constants A, B, C (GHz): 3.08704, 2.78541, 2.30794
Dipole moment mu (Debye): 1.772
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 688.5307
Zero-point vibrational energy (Hartree): 0.134184
Internal energy at 0 K (Hartree): -383.733368
Internal energy at 298.15 K (Hartree): -383.727718
Enthalpy at 298.15 K (Hartree): -383.726774
Free energy at 298.15 K (Hartree): -383.762723
Heat capacity at 298.15 K (cal/mol K): 23.678
Atomization energy at 0 K (kcal/mol): -1582.197427546
Atomization energy at 298.15 K (kcal/mol): -1592.872610654
Atomization enthalpy at 298.15 K (kcal/mol): -1601.763158166
Atomization free energy at 298.15 K (kcal/mol): -1473.605112569