Molecule SMILES: CN1N=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.29916, 1.5012, 1.03843
Dipole moment mu (Debye): 2.6091
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1068.5314
Zero-point vibrational energy (Hartree): 0.101341
Internal energy at 0 K (Hartree): -470.031639
Internal energy at 298.15 K (Hartree): -470.02385
Enthalpy at 298.15 K (Hartree): -470.022906
Free energy at 298.15 K (Hartree): -470.064396
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1419.704599505
Atomization energy at 298.15 K (kcal/mol): -1427.259180356
Atomization enthalpy at 298.15 K (kcal/mol): -1434.963108349
Atomization free energy at 298.15 K (kcal/mol): -1323.252073642