Molecule SMILES: N#CC12CCN(CC1)C2
Rotational constants A, B, C (GHz): 3.27335, 1.41377, 1.27039
Dipole moment mu (Debye): 3.6183
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1044.8767
Zero-point vibrational energy (Hartree): 0.163905
Internal energy at 0 K (Hartree): -382.091765
Internal energy at 298.15 K (Hartree): -382.084577
Enthalpy at 298.15 K (Hartree): -382.083633
Free energy at 298.15 K (Hartree): -382.123223
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1878.704842681
Atomization energy at 298.15 K (kcal/mol): -1891.0812026881
Atomization enthalpy at 298.15 K (kcal/mol): -1901.750110706
Atomization free energy at 298.15 K (kcal/mol): -1748.82993246