Molecule SMILES: CC(C)C1C2COC12
Rotational constants A, B, C (GHz): 3.63415, 1.51823, 1.35015
Dipole moment mu (Debye): 1.5404
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1019.0736
Zero-point vibrational energy (Hartree): 0.176498
Internal energy at 0 K (Hartree): -348.963053
Internal energy at 298.15 K (Hartree): -348.954803
Enthalpy at 298.15 K (Hartree): -348.953858
Free energy at 298.15 K (Hartree): -348.995791
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1862.3174451461
Atomization energy at 298.15 K (kcal/mol): -1874.9159433391
Atomization enthalpy at 298.15 K (kcal/mol): -1886.177847362
Atomization free energy at 298.15 K (kcal/mol): -1729.3620932441