Molecule SMILES: N=C1C=COC=NC1=O
Rotational constants A, B, C (GHz): 2.7387, 1.74281, 1.11352
Dipole moment mu (Debye): 4.1279
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1001.2729
Zero-point vibrational energy (Hartree): 0.090724
Internal energy at 0 K (Hartree): -452.7663
Internal energy at 298.15 K (Hartree): -452.759129
Enthalpy at 298.15 K (Hartree): -452.758185
Free energy at 298.15 K (Hartree): -452.798738
Heat capacity at 298.15 K (cal/mol K): 26.134
Atomization energy at 0 K (kcal/mol): -1402.148780212
Atomization energy at 298.15 K (kcal/mol): -1409.20323639
Atomization enthalpy at 298.15 K (kcal/mol): -1416.3141683781
Atomization free energy at 298.15 K (kcal/mol): -1312.489666783