Molecule SMILES: c1coc2c1[nH]c(c2)O
Rotational constants A, B, C (GHz): 5.28053, 1.27002, 1.02379
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1067.878
Zero-point vibrational energy (Hartree): 0.102901
Internal energy at 0 K (Hartree): -436.717415
Internal energy at 298.15 K (Hartree): -436.710218
Enthalpy at 298.15 K (Hartree): -436.709273
Free energy at 298.15 K (Hartree): -436.748772
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1520.0771740911
Atomization energy at 298.15 K (kcal/mol): -1528.0044952881
Atomization enthalpy at 298.15 K (kcal/mol): -1535.707795772
Atomization free energy at 298.15 K (kcal/mol): -1423.362349466