Molecule SMILES: OC1C2OC(C=C2)C1O
Rotational constants A, B, C (GHz): 2.41933, 1.93926, 1.60444
Dipole moment mu (Debye): 0.6436
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 901.6137
Zero-point vibrational energy (Hartree): 0.136666
Internal energy at 0 K (Hartree): -458.937259
Internal energy at 298.15 K (Hartree): -458.929547
Enthalpy at 298.15 K (Hartree): -458.928603
Free energy at 298.15 K (Hartree): -458.969201
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1669.6169613541
Atomization energy at 298.15 K (kcal/mol): -1679.8867736481
Atomization enthalpy at 298.15 K (kcal/mol): -1689.369689656
Atomization free energy at 298.15 K (kcal/mol): -1553.264870083