Molecule SMILES: N#CC1NCCC2CC12
Rotational constants A, B, C (GHz): 3.02931, 1.37108, 1.05748
Dipole moment mu (Debye): 4.3259
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1147.4708
Zero-point vibrational energy (Hartree): 0.162789
Internal energy at 0 K (Hartree): -382.072511
Internal energy at 298.15 K (Hartree): -382.064734
Enthalpy at 298.15 K (Hartree): -382.06379
Free energy at 298.15 K (Hartree): -382.104808
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1866.622784395
Atomization energy at 298.15 K (kcal/mol): -1878.629541601
Atomization enthalpy at 298.15 K (kcal/mol): -1889.298449619
Atomization free energy at 298.15 K (kcal/mol): -1737.274354225