Molecule SMILES: CC(C)C1COC(C)O1
Rotational constants A, B, C (GHz): 3.2096, 1.03677, 0.83586
Dipole moment mu (Debye): 1.0734
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1466.1717
Zero-point vibrational energy (Hartree): 0.204361
Internal energy at 0 K (Hartree): -425.447096
Internal energy at 298.15 K (Hartree): -425.43692
Enthalpy at 298.15 K (Hartree): -425.435976
Free energy at 298.15 K (Hartree): -425.482645
Heat capacity at 298.15 K (cal/mol K): 37.211
Atomization energy at 0 K (kcal/mol): -2125.1922604081
Atomization energy at 298.15 K (kcal/mol): -2139.2478344991
Atomization enthalpy at 298.15 K (kcal/mol): -2152.288726537
Atomization free energy at 298.15 K (kcal/mol): -1971.246732456