Molecule SMILES: CC12OC1C1CC2CO1
Rotational constants A, B, C (GHz): 3.02247, 1.70448, 1.60701
Dipole moment mu (Debye): 2.9327
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 937.2902
Zero-point vibrational energy (Hartree): 0.161128
Internal energy at 0 K (Hartree): -423.008505
Internal energy at 298.15 K (Hartree): -423.001506
Enthalpy at 298.15 K (Hartree): -423.000562
Free energy at 298.15 K (Hartree): -423.039437
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1850.6577004171
Atomization energy at 298.15 K (kcal/mol): -1863.1526596251
Atomization enthalpy at 298.15 K (kcal/mol): -1873.821567643
Atomization free energy at 298.15 K (kcal/mol): -1720.5568869561