Molecule SMILES: CCOC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.43754, 1.03225, 0.99046
Dipole moment mu (Debye): 1.9501
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1277.553
Zero-point vibrational energy (Hartree): 0.158502
Internal energy at 0 K (Hartree): -422.946254
Internal energy at 298.15 K (Hartree): -422.938123
Enthalpy at 298.15 K (Hartree): -422.937179
Free energy at 298.15 K (Hartree): -422.979899
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1811.5946376581
Atomization energy at 298.15 K (kcal/mol): -1823.3792566781
Atomization enthalpy at 298.15 K (kcal/mol): -1834.048164696
Atomization free energy at 298.15 K (kcal/mol): -1683.196256114