Molecule SMILES: c1cn(c(n1)O)C(=O)N
Rotational constants A, B, C (GHz): 2.95355, 1.66852, 1.06839
Dipole moment mu (Debye): 5.9697
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1028.5763
Zero-point vibrational energy (Hartree): 0.102801
Internal energy at 0 K (Hartree): -470.084584
Internal energy at 298.15 K (Hartree): -470.077085
Enthalpy at 298.15 K (Hartree): -470.076141
Free energy at 298.15 K (Hartree): -470.11671
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1452.92806351
Atomization energy at 298.15 K (kcal/mol): -1460.664621971
Atomization enthalpy at 298.15 K (kcal/mol): -1468.368549964
Atomization free energy at 298.15 K (kcal/mol): -1356.079579468