Molecule SMILES: c1c(=O)c(coc1N)N
Rotational constants A, B, C (GHz): 3.3352, 1.36678, 0.97125
Dipole moment mu (Debye): 4.5898
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1136.7785
Zero-point vibrational energy (Hartree): 0.114313
Internal energy at 0 K (Hartree): -453.997549
Internal energy at 298.15 K (Hartree): -453.989633
Enthalpy at 298.15 K (Hartree): -453.988688
Free energy at 298.15 K (Hartree): -454.029532
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1546.916989039
Atomization energy at 298.15 K (kcal/mol): -1555.2810565
Atomization enthalpy at 298.15 K (kcal/mol): -1563.5773529891
Atomization free energy at 298.15 K (kcal/mol): -1443.601397243