Molecule SMILES: c1cn(c(n1)C=O)C=O
Rotational constants A, B, C (GHz): 2.76535, 1.41785, 0.93729
Dipole moment mu (Debye): 2.6615
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1131.6546
Zero-point vibrational energy (Hartree): 0.089581
Internal energy at 0 K (Hartree): -452.799169
Internal energy at 298.15 K (Hartree): -452.791655
Enthalpy at 298.15 K (Hartree): -452.790711
Free energy at 298.15 K (Hartree): -452.831766
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1422.774373533
Atomization energy at 298.15 K (kcal/mol): -1429.613594124
Atomization enthalpy at 298.15 K (kcal/mol): -1436.724526112
Atomization free energy at 298.15 K (kcal/mol): -1333.2150340351