Molecule SMILES: c1c(coc1C(=O)N)N
Rotational constants A, B, C (GHz): 4.40645, 1.05017, 0.84894
Dipole moment mu (Debye): 3.7277
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1279.479
Zero-point vibrational energy (Hartree): 0.113378
Internal energy at 0 K (Hartree): -454.004405
Internal energy at 298.15 K (Hartree): -453.995777
Enthalpy at 298.15 K (Hartree): -453.994833
Free energy at 298.15 K (Hartree): -454.037846
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1551.2191907431
Atomization energy at 298.15 K (kcal/mol): -1559.136471796
Atomization enthalpy at 298.15 K (kcal/mol): -1567.433395794
Atomization free energy at 298.15 K (kcal/mol): -1448.8185070691