Molecule SMILES: c1c(c(coc1=O)N)N
Rotational constants A, B, C (GHz): 3.19775, 1.38088, 0.96815
Dipole moment mu (Debye): 6.5434
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1135.6084
Zero-point vibrational energy (Hartree): 0.114466
Internal energy at 0 K (Hartree): -454.00476
Internal energy at 298.15 K (Hartree): -453.996903
Enthalpy at 298.15 K (Hartree): -453.995959
Free energy at 298.15 K (Hartree): -454.036859
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1551.441956438
Atomization energy at 298.15 K (kcal/mol): -1559.84304693
Atomization enthalpy at 298.15 K (kcal/mol): -1568.139970928
Atomization free energy at 298.15 K (kcal/mol): -1448.199155686