Molecule SMILES: N#CC1C2CCN12
Rotational constants A, B, C (GHz): 5.32935, 2.42306, 2.20789
Dipole moment mu (Debye): 3.2387
Isotropic polarizability alpha (Bohr^3): 57.49
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 625.5682
Zero-point vibrational energy (Hartree): 0.103421
Internal energy at 0 K (Hartree): -303.460335
Internal energy at 298.15 K (Hartree): -303.45451
Enthalpy at 298.15 K (Hartree): -303.453565
Free energy at 298.15 K (Hartree): -303.489897
Heat capacity at 298.15 K (cal/mol K): 21.68
Atomization energy at 0 K (kcal/mol): -1290.858176535
Atomization energy at 298.15 K (kcal/mol): -1298.7572598271
Atomization enthalpy at 298.15 K (kcal/mol): -1305.868819324
Atomization free energy at 298.15 K (kcal/mol): -1204.789669604