Molecule SMILES: c1cn(c(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 3.73991, 2.03045, 1.31598
Dipole moment mu (Debye): 4.3402
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 834.7848
Zero-point vibrational energy (Hartree): 0.085383
Internal energy at 0 K (Hartree): -414.737877
Internal energy at 298.15 K (Hartree): -414.731312
Enthalpy at 298.15 K (Hartree): -414.730368
Free energy at 298.15 K (Hartree): -414.76872
Heat capacity at 298.15 K (cal/mol K): 23.974
Atomization energy at 0 K (kcal/mol): -1288.1611428531
Atomization energy at 298.15 K (kcal/mol): -1294.706689232
Atomization enthalpy at 298.15 K (kcal/mol): -1301.225252724
Atomization free energy at 298.15 K (kcal/mol): -1206.628270974