Molecule SMILES: N#CC1N2CC2C11CO1
Rotational constants A, B, C (GHz): 2.39114, 1.74531, 1.22373
Dipole moment mu (Debye): 3.216
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1004.1851
Zero-point vibrational energy (Hartree): 0.1125
Internal energy at 0 K (Hartree): -416.738827
Internal energy at 298.15 K (Hartree): -416.731395
Enthalpy at 298.15 K (Hartree): -416.730451
Free energy at 298.15 K (Hartree): -416.770898
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1521.242458304
Atomization energy at 298.15 K (kcal/mol): -1529.9108676301
Atomization enthalpy at 298.15 K (kcal/mol): -1538.207791628
Atomization free energy at 298.15 K (kcal/mol): -1418.238110972