Molecule SMILES: C1OC2C3OC12C=C3
Rotational constants A, B, C (GHz): 4.20909, 2.35308, 2.18392
Dipole moment mu (Debye): 0.5831
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 672.9355
Zero-point vibrational energy (Hartree): 0.106773
Internal energy at 0 K (Hartree): -382.368954
Internal energy at 298.15 K (Hartree): -382.363285
Enthalpy at 298.15 K (Hartree): -382.36234
Free energy at 298.15 K (Hartree): -382.398267
Heat capacity at 298.15 K (cal/mol K): 23.619
Atomization energy at 0 K (kcal/mol): -1353.866982734
Atomization energy at 298.15 K (kcal/mol): -1362.7531376831
Atomization enthalpy at 298.15 K (kcal/mol): -1370.457065676
Atomization free energy at 298.15 K (kcal/mol): -1258.619274151