Molecule SMILES: N#CC1NC1C1CN1
Rotational constants A, B, C (GHz): 3.69992, 1.6663, 1.32405
Dipole moment mu (Debye): 5.887
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 918.5263
Zero-point vibrational energy (Hartree): 0.120455
Internal energy at 0 K (Hartree): -358.793764
Internal energy at 298.15 K (Hartree): -358.786459
Enthalpy at 298.15 K (Hartree): -358.785515
Free energy at 298.15 K (Hartree): -358.82581
Heat capacity at 298.15 K (cal/mol K): 26.562
Atomization energy at 0 K (kcal/mol): -1447.29303269
Atomization energy at 298.15 K (kcal/mol): -1456.04050815
Atomization enthalpy at 298.15 K (kcal/mol): -1464.338059657
Atomization free energy at 298.15 K (kcal/mol): -1346.662551905