Molecule SMILES: N#CC1NCC1C1CN1
Rotational constants A, B, C (GHz): 2.4164, 1.48418, 1.09359
Dipole moment mu (Debye): 5.8801
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1132.2453
Zero-point vibrational energy (Hartree): 0.1498
Internal energy at 0 K (Hartree): -398.079545
Internal energy at 298.15 K (Hartree): -398.071361
Enthalpy at 298.15 K (Hartree): -398.070417
Free energy at 298.15 K (Hartree): -398.112718
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1722.432511357
Atomization energy at 298.15 K (kcal/mol): -1733.2946921471
Atomization enthalpy at 298.15 K (kcal/mol): -1743.37060416
Atomization free energy at 298.15 K (kcal/mol): -1600.011153038