Molecule SMILES: N#CC1=NC2(CC2)CN1
Rotational constants A, B, C (GHz): 4.40975, 1.0739, 0.93552
Dipole moment mu (Debye): 4.9085
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1226.9499
Zero-point vibrational energy (Hartree): 0.125838
Internal energy at 0 K (Hartree): -396.937109
Internal energy at 298.15 K (Hartree): -396.929325
Enthalpy at 298.15 K (Hartree): -396.928381
Free energy at 298.15 K (Hartree): -396.969589
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1633.395259347
Atomization energy at 298.15 K (kcal/mol): -1642.731338249
Atomization enthalpy at 298.15 K (kcal/mol): -1651.621258252
Atomization free energy at 298.15 K (kcal/mol): -1523.909999063