Molecule SMILES: OC1CN2C1=NNC2=O
Rotational constants A, B, C (GHz): 3.77766, 1.32779, 1.0414
Dipole moment mu (Debye): 3.7883
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1073.6317
Zero-point vibrational energy (Hartree): 0.102353
Internal energy at 0 K (Hartree): -469.994933
Internal energy at 298.15 K (Hartree): -469.987198
Enthalpy at 298.15 K (Hartree): -469.986254
Free energy at 298.15 K (Hartree): -470.028081
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1396.671254151
Atomization energy at 298.15 K (kcal/mol): -1404.259720488
Atomization enthalpy at 298.15 K (kcal/mol): -1411.963648481
Atomization free energy at 298.15 K (kcal/mol): -1300.464084307