Molecule SMILES: c1cn(c(n1)O)C=O
Rotational constants A, B, C (GHz): 3.68845, 2.04773, 1.31672
Dipole moment mu (Debye): 1.7903
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 834.8714
Zero-point vibrational energy (Hartree): 0.085338
Internal energy at 0 K (Hartree): -414.716503
Internal energy at 298.15 K (Hartree): -414.709986
Enthalpy at 298.15 K (Hartree): -414.709041
Free energy at 298.15 K (Hartree): -414.747276
Heat capacity at 298.15 K (cal/mol K): 23.881
Atomization energy at 0 K (kcal/mol): -1274.748765487
Atomization energy at 298.15 K (kcal/mol): -1281.3244322981
Atomization enthalpy at 298.15 K (kcal/mol): -1287.842368281
Atomization free energy at 298.15 K (kcal/mol): -1193.171967978