Molecule SMILES: c1c(nc(o1)NC=O)N
Rotational constants A, B, C (GHz): 5.80667, 0.9777, 0.83761
Dipole moment mu (Debye): 3.0371
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1281.8496
Zero-point vibrational energy (Hartree): 0.102268
Internal energy at 0 K (Hartree): -470.054475
Internal energy at 298.15 K (Hartree): -470.046425
Enthalpy at 298.15 K (Hartree): -470.045481
Free energy at 298.15 K (Hartree): -470.087735
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1434.0343950291
Atomization energy at 298.15 K (kcal/mol): -1441.425196031
Atomization enthalpy at 298.15 K (kcal/mol): -1449.129124024
Atomization free energy at 298.15 K (kcal/mol): -1337.897506193