Molecule SMILES: CCOC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.68304, 0.87816, 0.86691
Dipole moment mu (Debye): 2.3252
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1399.8344
Zero-point vibrational energy (Hartree): 0.157993
Internal energy at 0 K (Hartree): -422.919184
Internal energy at 298.15 K (Hartree): -422.911054
Enthalpy at 298.15 K (Hartree): -422.91011
Free energy at 298.15 K (Hartree): -422.952663
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1794.607969028
Atomization energy at 298.15 K (kcal/mol): -1806.3932155571
Atomization enthalpy at 298.15 K (kcal/mol): -1817.062123575
Atomization free energy at 298.15 K (kcal/mol): -1666.10542099