Molecule SMILES: NC1C(N)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.38611, 1.68541, 1.11145
Dipole moment mu (Debye): 2.1967
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1064.5674
Zero-point vibrational energy (Hartree): 0.126344
Internal energy at 0 K (Hartree): -471.239992
Internal energy at 298.15 K (Hartree): -471.231584
Enthalpy at 298.15 K (Hartree): -471.23064
Free energy at 298.15 K (Hartree): -471.273296
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1550.105362268
Atomization energy at 298.15 K (kcal/mol): -1559.048620536
Atomization enthalpy at 298.15 K (kcal/mol): -1567.938540539
Atomization free energy at 298.15 K (kcal/mol): -1440.625122056