Molecule SMILES: N#CCC12CNC1CN2
Rotational constants A, B, C (GHz): 3.37293, 1.18676, 1.04403
Dipole moment mu (Debye): 4.1759
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1171.9437
Zero-point vibrational energy (Hartree): 0.149214
Internal energy at 0 K (Hartree): -398.087957
Internal energy at 298.15 K (Hartree): -398.079705
Enthalpy at 298.15 K (Hartree): -398.078761
Free energy at 298.15 K (Hartree): -398.121531
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1727.711117065
Atomization energy at 298.15 K (kcal/mol): -1738.530627243
Atomization enthalpy at 298.15 K (kcal/mol): -1748.606539256
Atomization free energy at 298.15 K (kcal/mol): -1605.541389855