Molecule SMILES: N#CC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.91386, 1.85986, 1.73757
Dipole moment mu (Debye): 4.2904
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 761.6028
Zero-point vibrational energy (Hartree): 0.109124
Internal energy at 0 K (Hartree): -341.512672
Internal energy at 298.15 K (Hartree): -341.506726
Enthalpy at 298.15 K (Hartree): -341.505782
Free energy at 298.15 K (Hartree): -341.542681
Heat capacity at 298.15 K (cal/mol K): 23.267
Atomization energy at 0 K (kcal/mol): -1419.85206412
Atomization energy at 298.15 K (kcal/mol): -1428.5643990761
Atomization enthalpy at 298.15 K (kcal/mol): -1436.268954578
Atomization free energy at 298.15 K (kcal/mol): -1324.936935307