Molecule SMILES: CC1COC(CO)CO1
Rotational constants A, B, C (GHz): 3.24523, 1.06644, 0.94728
Dipole moment mu (Debye): 1.7691
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1317.1156
Zero-point vibrational energy (Hartree): 0.183094
Internal energy at 0 K (Hartree): -461.358102
Internal energy at 298.15 K (Hartree): -461.349079
Enthalpy at 298.15 K (Hartree): -461.348135
Free energy at 298.15 K (Hartree): -461.391734
Heat capacity at 298.15 K (cal/mol K): 34.428
Atomization energy at 0 K (kcal/mol): -1933.0144916131
Atomization energy at 298.15 K (kcal/mol): -1946.015850584
Atomization enthalpy at 298.15 K (kcal/mol): -1957.870750612
Atomization free energy at 298.15 K (kcal/mol): -1790.980967008