Molecule SMILES: CC1OC2C(C)(O)C12O
Rotational constants A, B, C (GHz): 2.30687, 1.58459, 1.32394
Dipole moment mu (Debye): 2.2815
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1071.9517
Zero-point vibrational energy (Hartree): 0.156335
Internal energy at 0 K (Hartree): -460.116156
Internal energy at 298.15 K (Hartree): -460.106911
Enthalpy at 298.15 K (Hartree): -460.105966
Free energy at 298.15 K (Hartree): -460.149203
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -1781.5338190131
Atomization energy at 298.15 K (kcal/mol): -1792.6187654981
Atomization enthalpy at 298.15 K (kcal/mol): -1803.2870460071
Atomization free energy at 298.15 K (kcal/mol): -1652.504163415