Molecule SMILES: C1CC2C3OC(CO1)C23
Rotational constants A, B, C (GHz): 2.60517, 1.96699, 1.41206
Dipole moment mu (Debye): 2.5267
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 958.2844
Zero-point vibrational energy (Hartree): 0.161791
Internal energy at 0 K (Hartree): -422.980332
Internal energy at 298.15 K (Hartree): -422.97336
Enthalpy at 298.15 K (Hartree): -422.972416
Free energy at 298.15 K (Hartree): -423.011491
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1832.97888936
Atomization energy at 298.15 K (kcal/mol): -1845.490791311
Atomization enthalpy at 298.15 K (kcal/mol): -1856.1596993291
Atomization free energy at 298.15 K (kcal/mol): -1703.020520442