Molecule SMILES: COC1C2OCC12CO
Rotational constants A, B, C (GHz): 1.92296, 1.63477, 1.09669
Dipole moment mu (Debye): 3.5363
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1168.7157
Zero-point vibrational energy (Hartree): 0.157356
Internal energy at 0 K (Hartree): -460.087515
Internal energy at 298.15 K (Hartree): -460.07816
Enthalpy at 298.15 K (Hartree): -460.077216
Free energy at 298.15 K (Hartree): -460.122069
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1763.5613337441
Atomization energy at 298.15 K (kcal/mol): -1774.5772542391
Atomization enthalpy at 298.15 K (kcal/mol): -1785.2461622571
Atomization free energy at 298.15 K (kcal/mol): -1635.4773342091