Molecule SMILES: N#CC1NC11CCC1
Rotational constants A, B, C (GHz): 4.10874, 1.49714, 1.28748
Dipole moment mu (Debye): 4.9864
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 964.6215
Zero-point vibrational energy (Hartree): 0.131533
Internal energy at 0 K (Hartree): -342.760379
Internal energy at 298.15 K (Hartree): -342.753066
Enthalpy at 298.15 K (Hartree): -342.752122
Free energy at 298.15 K (Hartree): -342.792196
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1574.947816069
Atomization energy at 298.15 K (kcal/mol): -1584.57945171
Atomization enthalpy at 298.15 K (kcal/mol): -1593.469999222
Atomization free energy at 298.15 K (kcal/mol): -1467.796261756