Molecule SMILES: N#CC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.78166, 1.87268, 1.74869
Dipole moment mu (Debye): 4.4575
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 760.8489
Zero-point vibrational energy (Hartree): 0.109175
Internal energy at 0 K (Hartree): -341.523983
Internal energy at 298.15 K (Hartree): -341.518034
Enthalpy at 298.15 K (Hartree): -341.51709
Free energy at 298.15 K (Hartree): -341.55402
Heat capacity at 298.15 K (cal/mol K): 23.186
Atomization energy at 0 K (kcal/mol): -1426.949818419
Atomization energy at 298.15 K (kcal/mol): -1435.660270848
Atomization enthalpy at 298.15 K (kcal/mol): -1443.36482635
Atomization free energy at 298.15 K (kcal/mol): -1332.052259858