Molecule SMILES: CC12OC3C1C2C3(C)O
Rotational constants A, B, C (GHz): 3.35878, 1.42424, 1.33054
Dipole moment mu (Debye): 2.297
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1051.3653
Zero-point vibrational energy (Hartree): 0.157694
Internal energy at 0 K (Hartree): -422.974659
Internal energy at 298.15 K (Hartree): -422.966431
Enthalpy at 298.15 K (Hartree): -422.965487
Free energy at 298.15 K (Hartree): -423.006718
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1829.419030803
Atomization energy at 298.15 K (kcal/mol): -1841.1427814501
Atomization enthalpy at 298.15 K (kcal/mol): -1851.811689468
Atomization free energy at 298.15 K (kcal/mol): -1700.0254199851