Molecule SMILES: CC1COC2C(O)C12O
Rotational constants A, B, C (GHz): 1.8733, 1.79374, 1.52603
Dipole moment mu (Debye): 0.9306
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1022.5736
Zero-point vibrational energy (Hartree): 0.158118
Internal energy at 0 K (Hartree): -460.13594
Internal energy at 298.15 K (Hartree): -460.126873
Enthalpy at 298.15 K (Hartree): -460.125929
Free energy at 298.15 K (Hartree): -460.169323
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1793.9484570691
Atomization energy at 298.15 K (kcal/mol): -1805.145100156
Atomization enthalpy at 298.15 K (kcal/mol): -1815.814008174
Atomization free energy at 298.15 K (kcal/mol): -1665.129644495