Molecule SMILES: N#CCNC1CN2CC12
Rotational constants A, B, C (GHz): 5.22934, 0.75462, 0.72144
Dipole moment mu (Debye): 2.6554
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1542.1385
Zero-point vibrational energy (Hartree): 0.148821
Internal energy at 0 K (Hartree): -398.073186
Internal energy at 298.15 K (Hartree): -398.064772
Enthalpy at 298.15 K (Hartree): -398.063828
Free energy at 298.15 K (Hartree): -398.107288
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1718.442181626
Atomization energy at 298.15 K (kcal/mol): -1729.160035346
Atomization enthalpy at 298.15 K (kcal/mol): -1739.235947359
Atomization free energy at 298.15 K (kcal/mol): -1596.603779168