Molecule SMILES: c1c(coc(=O)c1O)N
Rotational constants A, B, C (GHz): 3.23319, 1.39825, 0.97746
Dipole moment mu (Debye): 4.3106
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1114.2439
Zero-point vibrational energy (Hartree): 0.102088
Internal energy at 0 K (Hartree): -473.879899
Internal energy at 298.15 K (Hartree): -473.872359
Enthalpy at 298.15 K (Hartree): -473.871414
Free energy at 298.15 K (Hartree): -473.911689
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1485.3614936841
Atomization energy at 298.15 K (kcal/mol): -1493.0729517851
Atomization enthalpy at 298.15 K (kcal/mol): -1500.7762522691
Atomization free energy at 298.15 K (kcal/mol): -1388.662356784