Molecule SMILES: COC1OCC(O)C=C1
Rotational constants A, B, C (GHz): 2.47534, 1.43482, 1.37367
Dipole moment mu (Debye): 1.6361
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1073.5695
Zero-point vibrational energy (Hartree): 0.159547
Internal energy at 0 K (Hartree): -460.150774
Internal energy at 298.15 K (Hartree): -460.142073
Enthalpy at 298.15 K (Hartree): -460.141129
Free energy at 298.15 K (Hartree): -460.184158
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1803.2569255751
Atomization energy at 298.15 K (kcal/mol): -1814.683236956
Atomization enthalpy at 298.15 K (kcal/mol): -1825.352144974
Atomization free energy at 298.15 K (kcal/mol): -1674.4387405101