Molecule SMILES: C1OC2OC1CC=C2
Rotational constants A, B, C (GHz): 3.29521, 2.62966, 2.12246
Dipole moment mu (Debye): 1.8724
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 711.402
Zero-point vibrational energy (Hartree): 0.133796
Internal energy at 0 K (Hartree): -383.748094
Internal energy at 298.15 K (Hartree): -383.742241
Enthalpy at 298.15 K (Hartree): -383.741296
Free energy at 298.15 K (Hartree): -383.777828
Heat capacity at 298.15 K (cal/mol K): 23.764
Atomization energy at 0 K (kcal/mol): -1591.43812508
Atomization energy at 298.15 K (kcal/mol): -1601.985923861
Atomization enthalpy at 298.15 K (kcal/mol): -1610.875843864
Atomization free energy at 298.15 K (kcal/mol): -1483.083636014