Molecule SMILES: c1cn(nc1O)C(=O)N
Rotational constants A, B, C (GHz): 4.16076, 1.17134, 0.91402
Dipole moment mu (Debye): 2.4783
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1172.4053
Zero-point vibrational energy (Hartree): 0.102378
Internal energy at 0 K (Hartree): -470.071691
Internal energy at 298.15 K (Hartree): -470.063684
Enthalpy at 298.15 K (Hartree): -470.06274
Free energy at 298.15 K (Hartree): -470.104648
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1444.837589973
Atomization energy at 298.15 K (kcal/mol): -1452.255373862
Atomization enthalpy at 298.15 K (kcal/mol): -1459.959301855
Atomization free energy at 298.15 K (kcal/mol): -1348.51056591