Molecule SMILES: CC12OCC1C1CCC21
Rotational constants A, B, C (GHz): 2.72956, 1.66991, 1.46294
Dipole moment mu (Debye): 1.57
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1020.5983
Zero-point vibrational energy (Hartree): 0.183456
Internal energy at 0 K (Hartree): -387.043281
Internal energy at 298.15 K (Hartree): -387.035442
Enthalpy at 298.15 K (Hartree): -387.034497
Free energy at 298.15 K (Hartree): -387.075496
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -2008.81318625
Atomization energy at 298.15 K (kcal/mol): -2022.558770895
Atomization enthalpy at 298.15 K (kcal/mol): -2034.413043414
Atomization free energy at 298.15 K (kcal/mol): -1866.402528736