Molecule SMILES: c1c(c2c(o1)COC2)N
Rotational constants A, B, C (GHz): 3.17106, 1.52519, 1.04491
Dipole moment mu (Debye): 2.3818
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1087.6281
Zero-point vibrational energy (Hartree): 0.126505
Internal energy at 0 K (Hartree): -437.888291
Internal energy at 298.15 K (Hartree): -437.880663
Enthalpy at 298.15 K (Hartree): -437.879719
Free energy at 298.15 K (Hartree): -437.920512
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1626.960782061
Atomization energy at 298.15 K (kcal/mol): -1636.394752367
Atomization enthalpy at 298.15 K (kcal/mol): -1645.28467237
Atomization free energy at 298.15 K (kcal/mol): -1517.41716344