Molecule SMILES: N#CC1=CC2CC2NC1
Rotational constants A, B, C (GHz): 3.92617, 1.18415, 1.00616
Dipole moment mu (Debye): 4.7797
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1163.2788
Zero-point vibrational energy (Hartree): 0.139306
Internal energy at 0 K (Hartree): -380.876476
Internal energy at 298.15 K (Hartree): -380.869085
Enthalpy at 298.15 K (Hartree): -380.868141
Free energy at 298.15 K (Hartree): -380.908303
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1743.9516774941
Atomization energy at 298.15 K (kcal/mol): -1754.423547686
Atomization enthalpy at 298.15 K (kcal/mol): -1763.906463694
Atomization free energy at 298.15 K (kcal/mol): -1627.679279866