Molecule SMILES: N#CC1NCCC2NC12
Rotational constants A, B, C (GHz): 2.77969, 1.51569, 1.20019
Dipole moment mu (Debye): 5.8511
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1061.1634
Zero-point vibrational energy (Hartree): 0.151331
Internal energy at 0 K (Hartree): -398.113609
Internal energy at 298.15 K (Hartree): -398.105954
Enthalpy at 298.15 K (Hartree): -398.105009
Free energy at 298.15 K (Hartree): -398.145883
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1743.807977933
Atomization energy at 298.15 K (kcal/mol): -1755.002110984
Atomization enthalpy at 298.15 K (kcal/mol): -1765.077395488
Atomization free energy at 298.15 K (kcal/mol): -1620.822489023