Molecule SMILES: CC(C)C12OCC1C2O
Rotational constants A, B, C (GHz): 2.5938, 1.36047, 1.13353
Dipole moment mu (Debye): 1.7388
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1189.1701
Zero-point vibrational energy (Hartree): 0.180941
Internal energy at 0 K (Hartree): -424.186543
Internal energy at 298.15 K (Hartree): -424.177112
Enthalpy at 298.15 K (Hartree): -424.176168
Free energy at 298.15 K (Hartree): -424.220548
Heat capacity at 298.15 K (cal/mol K): 35.79
Atomization energy at 0 K (kcal/mol): -1962.035527845
Atomization energy at 298.15 K (kcal/mol): -1974.7814906531
Atomization enthalpy at 298.15 K (kcal/mol): -1986.6363906811
Atomization free energy at 298.15 K (kcal/mol): -1820.492087769