Molecule SMILES: N#CC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 3.94029, 1.36185, 1.30295
Dipole moment mu (Debye): 3.5981
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 979.0862
Zero-point vibrational energy (Hartree): 0.113723
Internal energy at 0 K (Hartree): -379.551918
Internal energy at 298.15 K (Hartree): -379.545207
Enthalpy at 298.15 K (Hartree): -379.544262
Free energy at 298.15 K (Hartree): -379.583115
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1540.631231386
Atomization energy at 298.15 K (kcal/mol): -1549.7527022101
Atomization enthalpy at 298.15 K (kcal/mol): -1558.048998699
Atomization free energy at 298.15 K (kcal/mol): -1437.3344648601