Molecule SMILES: N#CC1NC2CC=CC12
Rotational constants A, B, C (GHz): 3.21175, 1.4052, 1.18035
Dipole moment mu (Debye): 4.724
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1061.5587
Zero-point vibrational energy (Hartree): 0.138672
Internal energy at 0 K (Hartree): -380.870778
Internal energy at 298.15 K (Hartree): -380.863482
Enthalpy at 298.15 K (Hartree): -380.862538
Free energy at 298.15 K (Hartree): -380.902768
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1740.376131212
Atomization energy at 298.15 K (kcal/mol): -1750.907614759
Atomization enthalpy at 298.15 K (kcal/mol): -1760.390530767
Atomization free energy at 298.15 K (kcal/mol): -1624.206017551