Molecule SMILES: N#CC1CCC2CCN12
Rotational constants A, B, C (GHz): 3.00409, 1.44786, 1.12783
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1102.766
Zero-point vibrational energy (Hartree): 0.162123
Internal energy at 0 K (Hartree): -382.072129
Internal energy at 298.15 K (Hartree): -382.064368
Enthalpy at 298.15 K (Hartree): -382.063424
Free energy at 298.15 K (Hartree): -382.104685
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1866.3830759571
Atomization energy at 298.15 K (kcal/mol): -1878.3998733071
Atomization enthalpy at 298.15 K (kcal/mol): -1889.068781325
Atomization free energy at 298.15 K (kcal/mol): -1737.1971706181