Molecule SMILES: CC1(O)C2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.29485, 1.87722, 1.62347
Dipole moment mu (Debye): 0.7228
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 958.2341
Zero-point vibrational energy (Hartree): 0.156953
Internal energy at 0 K (Hartree): -422.96572
Internal energy at 298.15 K (Hartree): -422.957276
Enthalpy at 298.15 K (Hartree): -422.956332
Free energy at 298.15 K (Hartree): -422.99783
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1823.809727852
Atomization energy at 298.15 K (kcal/mol): -1835.397936555
Atomization enthalpy at 298.15 K (kcal/mol): -1846.066844573
Atomization free energy at 298.15 K (kcal/mol): -1694.4481199931