Molecule SMILES: COC1OC2CC1C2O
Rotational constants A, B, C (GHz): 3.421, 1.22613, 1.11373
Dipole moment mu (Debye): 0.7151
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1160.4316
Zero-point vibrational energy (Hartree): 0.159493
Internal energy at 0 K (Hartree): -460.125897
Internal energy at 298.15 K (Hartree): -460.117665
Enthalpy at 298.15 K (Hartree): -460.116721
Free energy at 298.15 K (Hartree): -460.158594
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1787.6463841821
Atomization energy at 298.15 K (kcal/mol): -1799.366997284
Atomization enthalpy at 298.15 K (kcal/mol): -1810.035905302
Atomization free energy at 298.15 K (kcal/mol): -1658.397100434