Molecule SMILES: Cc1c(ocn1)COC
Rotational constants A, B, C (GHz): 3.17792, 1.09198, 0.85476
Dipole moment mu (Debye): 2.4371
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1358.1377
Zero-point vibrational energy (Hartree): 0.146917
Internal energy at 0 K (Hartree): -439.109711
Internal energy at 298.15 K (Hartree): -439.100461
Enthalpy at 298.15 K (Hartree): -439.099517
Free energy at 298.15 K (Hartree): -439.145383
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1765.5612049271
Atomization energy at 298.15 K (kcal/mol): -1775.7544611231
Atomization enthalpy at 298.15 K (kcal/mol): -1785.830373136
Atomization free energy at 298.15 K (kcal/mol): -1644.812158093