Molecule SMILES: c1c(coc(=O)c1N)N
Rotational constants A, B, C (GHz): 3.17251, 1.39439, 0.97084
Dipole moment mu (Debye): 4.4821
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1138.7817
Zero-point vibrational energy (Hartree): 0.114069
Internal energy at 0 K (Hartree): -454.000199
Internal energy at 298.15 K (Hartree): -453.992237
Enthalpy at 298.15 K (Hartree): -453.991293
Free energy at 298.15 K (Hartree): -454.032262
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1548.5798878891
Atomization energy at 298.15 K (kcal/mol): -1556.915089936
Atomization enthalpy at 298.15 K (kcal/mol): -1565.212013934
Atomization free energy at 298.15 K (kcal/mol): -1445.314496813