Molecule SMILES: c1c(oc(=O)c(n1)N)N
Rotational constants A, B, C (GHz): 3.26327, 1.46415, 1.01292
Dipole moment mu (Debye): 2.9953
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1087.9449
Zero-point vibrational energy (Hartree): 0.102102
Internal energy at 0 K (Hartree): -470.063015
Internal energy at 298.15 K (Hartree): -470.05514
Enthalpy at 298.15 K (Hartree): -470.054196
Free energy at 298.15 K (Hartree): -470.095092
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1439.393321889
Atomization energy at 298.15 K (kcal/mol): -1446.893936966
Atomization enthalpy at 298.15 K (kcal/mol): -1454.597864959
Atomization free energy at 298.15 K (kcal/mol): -1342.514089906