Molecule SMILES: CC12C3OC(CC1O)C23
Rotational constants A, B, C (GHz): 2.28755, 2.04389, 1.53813
Dipole moment mu (Debye): 2.4062
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 950.6601
Zero-point vibrational energy (Hartree): 0.160285
Internal energy at 0 K (Hartree): -422.995395
Internal energy at 298.15 K (Hartree): -422.987881
Enthalpy at 298.15 K (Hartree): -422.986937
Free energy at 298.15 K (Hartree): -423.02687
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1842.431057427
Atomization energy at 298.15 K (kcal/mol): -1854.6028495001
Atomization enthalpy at 298.15 K (kcal/mol): -1865.271757518
Atomization free energy at 298.15 K (kcal/mol): -1712.670981353