Molecule SMILES: N#CCC1CCC2CN12
Rotational constants A, B, C (GHz): 3.69086, 1.08722, 0.94461
Dipole moment mu (Debye): 5.4668
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1260.2328
Zero-point vibrational energy (Hartree): 0.161566
Internal energy at 0 K (Hartree): -382.072509
Internal energy at 298.15 K (Hartree): -382.064524
Enthalpy at 298.15 K (Hartree): -382.063579
Free energy at 298.15 K (Hartree): -382.105457
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1866.6215293771
Atomization energy at 298.15 K (kcal/mol): -1878.4977647111
Atomization enthalpy at 298.15 K (kcal/mol): -1889.16604522
Atomization free energy at 298.15 K (kcal/mol): -1737.681607566