Molecule SMILES: OC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.99224, 2.73737, 1.88796
Dipole moment mu (Debye): 3.261
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 739.4956
Zero-point vibrational energy (Hartree): 0.133409
Internal energy at 0 K (Hartree): -379.860373
Internal energy at 298.15 K (Hartree): -379.854111
Enthalpy at 298.15 K (Hartree): -379.853167
Free energy at 298.15 K (Hartree): -379.890454
Heat capacity at 298.15 K (cal/mol K): 25.59
Atomization energy at 0 K (kcal/mol): -1501.019098252
Atomization energy at 298.15 K (kcal/mol): -1511.309618343
Atomization enthalpy at 298.15 K (kcal/mol): -1520.200165855
Atomization free energy at 298.15 K (kcal/mol): -1392.522164643