Molecule SMILES: N#CC12NCC3C1CC23
Rotational constants A, B, C (GHz): 3.00463, 1.76993, 1.29677
Dipole moment mu (Debye): 4.5318
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 968.8633
Zero-point vibrational energy (Hartree): 0.139252
Internal energy at 0 K (Hartree): -380.835307
Internal energy at 298.15 K (Hartree): -380.828555
Enthalpy at 298.15 K (Hartree): -380.82761
Free energy at 298.15 K (Hartree): -380.866296
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1718.117759473
Atomization energy at 298.15 K (kcal/mol): -1728.990607916
Atomization enthalpy at 298.15 K (kcal/mol): -1738.472896415
Atomization free energy at 298.15 K (kcal/mol): -1601.319509303