Molecule SMILES: c1cn(c(c1O)N)C=O
Rotational constants A, B, C (GHz): 3.35005, 1.2822, 0.9319
Dipole moment mu (Debye): 3.7975
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1166.4504
Zero-point vibrational energy (Hartree): 0.112921
Internal energy at 0 K (Hartree): -453.988036
Internal energy at 298.15 K (Hartree): -453.979376
Enthalpy at 298.15 K (Hartree): -453.978432
Free energy at 298.15 K (Hartree): -454.021586
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1540.9474959221
Atomization energy at 298.15 K (kcal/mol): -1548.844696687
Atomization enthalpy at 298.15 K (kcal/mol): -1557.141620685
Atomization free energy at 298.15 K (kcal/mol): -1438.615210729