Molecule SMILES: N#CC12CCN1CCC2
Rotational constants A, B, C (GHz): 2.55636, 1.56721, 1.29986
Dipole moment mu (Debye): 4.8846
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1055.1741
Zero-point vibrational energy (Hartree): 0.162069
Internal energy at 0 K (Hartree): -382.075038
Internal energy at 298.15 K (Hartree): -382.067315
Enthalpy at 298.15 K (Hartree): -382.066371
Free energy at 298.15 K (Hartree): -382.107265
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1868.208499638
Atomization energy at 298.15 K (kcal/mol): -1880.24914233
Atomization enthalpy at 298.15 K (kcal/mol): -1890.918050348
Atomization free energy at 298.15 K (kcal/mol): -1738.816143838