Molecule SMILES: N#CC1CC2CN12
Rotational constants A, B, C (GHz): 5.87758, 2.28841, 1.99299
Dipole moment mu (Debye): 3.8892
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 651.1199
Zero-point vibrational energy (Hartree): 0.103318
Internal energy at 0 K (Hartree): -303.459637
Internal energy at 298.15 K (Hartree): -303.453774
Enthalpy at 298.15 K (Hartree): -303.45283
Free energy at 298.15 K (Hartree): -303.48928
Heat capacity at 298.15 K (cal/mol K): 21.779
Atomization energy at 0 K (kcal/mol): -1290.420175253
Atomization energy at 298.15 K (kcal/mol): -1298.295413203
Atomization enthalpy at 298.15 K (kcal/mol): -1305.407600209
Atomization free energy at 298.15 K (kcal/mol): -1204.402496551