Molecule SMILES: COC(C)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.43998, 1.05675, 0.9845
Dipole moment mu (Debye): 1.6835
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1382.8996
Zero-point vibrational energy (Hartree): 0.201734
Internal energy at 0 K (Hartree): -462.551756
Internal energy at 298.15 K (Hartree): -462.540192
Enthalpy at 298.15 K (Hartree): -462.539248
Free energy at 298.15 K (Hartree): -462.58816
Heat capacity at 298.15 K (cal/mol K): 42.064
Atomization energy at 0 K (kcal/mol): -2054.1914995851
Atomization energy at 298.15 K (kcal/mol): -2067.375463675
Atomization enthalpy at 298.15 K (kcal/mol): -2080.416355713
Atomization free energy at 298.15 K (kcal/mol): -1900.5264681561