Molecule SMILES: Cc1nc(c(o1)N)OC
Rotational constants A, B, C (GHz): 2.31015, 1.47328, 0.91434
Dipole moment mu (Debye): 1.5583
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1262.6527
Zero-point vibrational energy (Hartree): 0.134991
Internal energy at 0 K (Hartree): -455.171502
Internal energy at 298.15 K (Hartree): -455.161995
Enthalpy at 298.15 K (Hartree): -455.161051
Free energy at 298.15 K (Hartree): -455.206369
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1655.731442202
Atomization energy at 298.15 K (kcal/mol): -1664.874248332
Atomization enthalpy at 298.15 K (kcal/mol): -1674.35716434
Atomization free energy at 298.15 K (kcal/mol): -1540.8546245901