Molecule SMILES: N#CCN1CCC2CC12
Rotational constants A, B, C (GHz): 4.22145, 1.03268, 0.94223
Dipole moment mu (Debye): 4.3528
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1266.7227
Zero-point vibrational energy (Hartree): 0.161261
Internal energy at 0 K (Hartree): -382.060576
Internal energy at 298.15 K (Hartree): -382.052556
Enthalpy at 298.15 K (Hartree): -382.051611
Free energy at 298.15 K (Hartree): -382.093607
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1859.13346448
Atomization energy at 298.15 K (kcal/mol): -1870.987736999
Atomization enthalpy at 298.15 K (kcal/mol): -1881.656017508
Atomization free energy at 298.15 K (kcal/mol): -1730.245625916