Molecule SMILES: N#CCC1CC2CCN12
Rotational constants A, B, C (GHz): 3.5045, 1.13179, 0.96975
Dipole moment mu (Debye): 5.0106
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1237.6954
Zero-point vibrational energy (Hartree): 0.160714
Internal energy at 0 K (Hartree): -382.037057
Internal energy at 298.15 K (Hartree): -382.028895
Enthalpy at 298.15 K (Hartree): -382.027951
Free energy at 298.15 K (Hartree): -382.070768
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1844.375080309
Atomization energy at 298.15 K (kcal/mol): -1856.14024655
Atomization enthalpy at 298.15 K (kcal/mol): -1866.809154568
Atomization free energy at 298.15 K (kcal/mol): -1715.913947865