Molecule SMILES: C1C2C3OC22COCC132
Rotational constants A, B, C (GHz): 3.01232, 1.92632, 1.70219
Dipole moment mu (Debye): 2.0214
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 858.8989
Zero-point vibrational energy (Hartree): 0.137136
Internal energy at 0 K (Hartree): -421.708691
Internal energy at 298.15 K (Hartree): -421.702196
Enthalpy at 298.15 K (Hartree): -421.701251
Free energy at 298.15 K (Hartree): -421.739421
Heat capacity at 298.15 K (cal/mol K): 26.601
Atomization energy at 0 K (kcal/mol): -1662.8643370051
Atomization energy at 298.15 K (kcal/mol): -1673.8984552611
Atomization enthalpy at 298.15 K (kcal/mol): -1683.38074376
Atomization free energy at 298.15 K (kcal/mol): -1546.007728498