Molecule SMILES: c1c(nncn1)C2CC2
Rotational constants A, B, C (GHz): 4.50077, 1.16009, 0.99469
Dipole moment mu (Debye): 3.1762
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1172.4374
Zero-point vibrational energy (Hartree): 0.126392
Internal energy at 0 K (Hartree): -396.925413
Internal energy at 298.15 K (Hartree): -396.918207
Enthalpy at 298.15 K (Hartree): -396.917263
Free energy at 298.15 K (Hartree): -396.957612
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1626.055914083
Atomization energy at 298.15 K (kcal/mol): -1635.7546931871
Atomization enthalpy at 298.15 K (kcal/mol): -1644.64461319
Atomization free energy at 298.15 K (kcal/mol): -1516.39432377