Molecule SMILES: CC12OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.83342, 2.26762, 1.95438
Dipole moment mu (Debye): 0.2803
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 744.8226
Zero-point vibrational energy (Hartree): 0.131093
Internal energy at 0 K (Hartree): -383.680976
Internal energy at 298.15 K (Hartree): -383.674694
Enthalpy at 298.15 K (Hartree): -383.67375
Free energy at 298.15 K (Hartree): -383.711007
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1549.320976018
Atomization energy at 298.15 K (kcal/mol): -1559.599573438
Atomization enthalpy at 298.15 K (kcal/mol): -1568.49012095
Atomization free energy at 298.15 K (kcal/mol): -1441.152857125