Molecule SMILES: C1OC2C3OC3C=C12
Rotational constants A, B, C (GHz): 4.54025, 2.20566, 1.79184
Dipole moment mu (Debye): 2.4246
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 726.3652
Zero-point vibrational energy (Hartree): 0.108476
Internal energy at 0 K (Hartree): -382.46671
Internal energy at 298.15 K (Hartree): -382.460975
Enthalpy at 298.15 K (Hartree): -382.46003
Free energy at 298.15 K (Hartree): -382.496414
Heat capacity at 298.15 K (cal/mol K): 22.679
Atomization energy at 0 K (kcal/mol): -1415.209752538
Atomization energy at 298.15 K (kcal/mol): -1424.054491893
Atomization enthalpy at 298.15 K (kcal/mol): -1431.758419886
Atomization free energy at 298.15 K (kcal/mol): -1320.207399974