Molecule SMILES: C1COC2C3OC3C2O1
Rotational constants A, B, C (GHz): 2.91724, 1.82562, 1.48402
Dipole moment mu (Debye): 1.501
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 914.7001
Zero-point vibrational energy (Hartree): 0.137429
Internal energy at 0 K (Hartree): -458.903776
Internal energy at 298.15 K (Hartree): -458.896927
Enthalpy at 298.15 K (Hartree): -458.895982
Free energy at 298.15 K (Hartree): -458.935072
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1648.6060775071
Atomization energy at 298.15 K (kcal/mol): -1659.417430068
Atomization enthalpy at 298.15 K (kcal/mol): -1668.899718567
Atomization free energy at 298.15 K (kcal/mol): -1531.8486154221