Molecule SMILES: c1c(c(coc1=O)O)N
Rotational constants A, B, C (GHz): 3.22581, 1.38818, 0.97081
Dipole moment mu (Debye): 6.3352
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1111.658
Zero-point vibrational energy (Hartree): 0.101126
Internal energy at 0 K (Hartree): -473.881615
Internal energy at 298.15 K (Hartree): -473.873624
Enthalpy at 298.15 K (Hartree): -473.87268
Free energy at 298.15 K (Hartree): -473.913813
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1486.4382991281
Atomization energy at 298.15 K (kcal/mol): -1493.86675067
Atomization enthalpy at 298.15 K (kcal/mol): -1501.570678663
Atomization free energy at 298.15 K (kcal/mol): -1389.9951859