Molecule SMILES: COC12CCOC1C2C
Rotational constants A, B, C (GHz): 2.38594, 1.46805, 1.18265
Dipole moment mu (Debye): 1.9143
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1162.3558
Zero-point vibrational energy (Hartree): 0.181691
Internal energy at 0 K (Hartree): -424.201215
Internal energy at 298.15 K (Hartree): -424.19197
Enthalpy at 298.15 K (Hartree): -424.191026
Free energy at 298.15 K (Hartree): -424.235098
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1971.242339893
Atomization energy at 298.15 K (kcal/mol): -1984.105019375
Atomization enthalpy at 298.15 K (kcal/mol): -1995.959919403
Atomization free energy at 298.15 K (kcal/mol): -1829.6223437191