Molecule SMILES: OC12C3C1C1=NCC2N31
Rotational constants A, B, C (GHz): 3.24963, 1.94561, 1.70581
Dipole moment mu (Debye): 2.7804
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 819.7394
Zero-point vibrational energy (Hartree): 0.113467
Internal energy at 0 K (Hartree): -416.672896
Internal energy at 298.15 K (Hartree): -416.666655
Enthalpy at 298.15 K (Hartree): -416.665711
Free energy at 298.15 K (Hartree): -416.70303
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1479.870162425
Atomization energy at 298.15 K (kcal/mol): -1489.28593497
Atomization enthalpy at 298.15 K (kcal/mol): -1497.582858968
Atomization free energy at 298.15 K (kcal/mol): -1375.6503301601