Molecule SMILES: N#CC1CN2CCCC12
Rotational constants A, B, C (GHz): 2.89164, 1.44779, 1.22024
Dipole moment mu (Debye): 2.9038
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1073.953
Zero-point vibrational energy (Hartree): 0.162548
Internal energy at 0 K (Hartree): -382.075613
Internal energy at 298.15 K (Hartree): -382.067979
Enthalpy at 298.15 K (Hartree): -382.067035
Free energy at 298.15 K (Hartree): -382.108157
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1868.569317313
Atomization energy at 298.15 K (kcal/mol): -1880.665808306
Atomization enthalpy at 298.15 K (kcal/mol): -1891.334716324
Atomization free energy at 298.15 K (kcal/mol): -1739.375881866