Molecule SMILES: CC(C)C12OC1CC2O
Rotational constants A, B, C (GHz): 2.5786, 1.41604, 1.08864
Dipole moment mu (Debye): 1.8612
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1196.2392
Zero-point vibrational energy (Hartree): 0.1808
Internal energy at 0 K (Hartree): -424.198407
Internal energy at 298.15 K (Hartree): -424.188962
Enthalpy at 298.15 K (Hartree): -424.188017
Free energy at 298.15 K (Hartree): -424.232516
Heat capacity at 298.15 K (cal/mol K): 35.853
Atomization energy at 0 K (kcal/mol): -1969.480294621
Atomization energy at 298.15 K (kcal/mol): -1982.217472303
Atomization enthalpy at 298.15 K (kcal/mol): -1994.071744822
Atomization free energy at 298.15 K (kcal/mol): -1828.002115481