Molecule SMILES: N#CC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 4.30761, 1.22642, 1.04182
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1090.5526
Zero-point vibrational energy (Hartree): 0.103858
Internal energy at 0 K (Hartree): -395.719776
Internal energy at 298.15 K (Hartree): -395.712797
Enthalpy at 298.15 K (Hartree): -395.711853
Free energy at 298.15 K (Hartree): -395.751875
Heat capacity at 298.15 K (cal/mol K): 25.528
Atomization energy at 0 K (kcal/mol): -1497.359465764
Atomization energy at 298.15 K (kcal/mol): -1505.423583923
Atomization enthalpy at 298.15 K (kcal/mol): -1513.127511916
Atomization free energy at 298.15 K (kcal/mol): -1401.006086323