Molecule SMILES: C1CC2C3C4C2C(=N1)N34
Rotational constants A, B, C (GHz): 3.61721, 1.98557, 1.65532
Dipole moment mu (Debye): 3.8138
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 838.438
Zero-point vibrational energy (Hartree): 0.139216
Internal energy at 0 K (Hartree): -380.775644
Internal energy at 298.15 K (Hartree): -380.769764
Enthalpy at 298.15 K (Hartree): -380.76882
Free energy at 298.15 K (Hartree): -380.805438
Heat capacity at 298.15 K (cal/mol K): 25.539
Atomization energy at 0 K (kcal/mol): -1680.6786900061
Atomization energy at 298.15 K (kcal/mol): -1692.0987262971
Atomization enthalpy at 298.15 K (kcal/mol): -1701.581642305
Atomization free energy at 298.15 K (kcal/mol): -1563.1305665811