Molecule SMILES: C1C2CC3=C(N=CN3)N12
Rotational constants A, B, C (GHz): 3.91362, 1.65963, 1.27366
Dipole moment mu (Debye): 4.8062
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 952.8903
Zero-point vibrational energy (Hartree): 0.128819
Internal energy at 0 K (Hartree): -396.930855
Internal energy at 298.15 K (Hartree): -396.924517
Enthalpy at 298.15 K (Hartree): -396.923573
Free energy at 298.15 K (Hartree): -396.961372
Heat capacity at 298.15 K (cal/mol K): 25.853
Atomization energy at 0 K (kcal/mol): -1629.470818061
Atomization energy at 298.15 K (kcal/mol): -1639.714274977
Atomization enthalpy at 298.15 K (kcal/mol): -1648.60419498
Atomization free energy at 298.15 K (kcal/mol): -1518.75375761