Molecule SMILES: c1c2n(nnc1=O)CC2
Rotational constants A, B, C (GHz): 4.23748, 1.41236, 1.0738
Dipole moment mu (Debye): 7.976
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1041.6563
Zero-point vibrational energy (Hartree): 0.102316
Internal energy at 0 K (Hartree): -432.837689
Internal energy at 298.15 K (Hartree): -432.830734
Enthalpy at 298.15 K (Hartree): -432.82979
Free energy at 298.15 K (Hartree): -432.869663
Heat capacity at 298.15 K (cal/mol K): 25.814
Atomization energy at 0 K (kcal/mol): -1434.6750817181
Atomization energy at 298.15 K (kcal/mol): -1442.753632584
Atomization enthalpy at 298.15 K (kcal/mol): -1450.457560577
Atomization free energy at 298.15 K (kcal/mol): -1337.98723998