Molecule SMILES: N#CC1C2NCCNC12
Rotational constants A, B, C (GHz): 2.44812, 1.49164, 1.46278
Dipole moment mu (Debye): 5.8239
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1019.203
Zero-point vibrational energy (Hartree): 0.151018
Internal energy at 0 K (Hartree): -398.110043
Internal energy at 298.15 K (Hartree): -398.102177
Enthalpy at 298.15 K (Hartree): -398.101233
Free energy at 298.15 K (Hartree): -398.142412
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1741.570280839
Atomization energy at 298.15 K (kcal/mol): -1752.632009491
Atomization enthalpy at 298.15 K (kcal/mol): -1762.707921504
Atomization free energy at 298.15 K (kcal/mol): -1618.644405284