Molecule SMILES: CC1C2OCCOC12
Rotational constants A, B, C (GHz): 3.15839, 2.07183, 1.79212
Dipole moment mu (Debye): 0.7145
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 834.3395
Zero-point vibrational energy (Hartree): 0.154752
Internal energy at 0 K (Hartree): -384.91024
Internal energy at 298.15 K (Hartree): -384.902756
Enthalpy at 298.15 K (Hartree): -384.901812
Free energy at 298.15 K (Hartree): -384.942208
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1692.84357948
Atomization energy at 298.15 K (kcal/mol): -1704.14501657
Atomization enthalpy at 298.15 K (kcal/mol): -1714.221556092
Atomization free energy at 298.15 K (kcal/mol): -1572.519983748