Molecule SMILES: NC1C(OC1=N)C(N)=O
Rotational constants A, B, C (GHz): 2.91721, 1.14354, 0.98964
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1219.7968
Zero-point vibrational energy (Hartree): 0.124358
Internal energy at 0 K (Hartree): -471.221436
Internal energy at 298.15 K (Hartree): -471.212178
Enthalpy at 298.15 K (Hartree): -471.211234
Free energy at 298.15 K (Hartree): -471.256898
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1538.461305264
Atomization energy at 298.15 K (kcal/mol): -1546.871180882
Atomization enthalpy at 298.15 K (kcal/mol): -1555.761100885
Atomization free energy at 298.15 K (kcal/mol): -1430.335229474