Molecule SMILES: N#CCC1CCN2CC12
Rotational constants A, B, C (GHz): 4.06971, 1.00758, 0.88531
Dipole moment mu (Debye): 2.8325
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1304.6396
Zero-point vibrational energy (Hartree): 0.161613
Internal energy at 0 K (Hartree): -382.071572
Internal energy at 298.15 K (Hartree): -382.063539
Enthalpy at 298.15 K (Hartree): -382.062595
Free energy at 298.15 K (Hartree): -382.104671
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1866.033553444
Atomization energy at 298.15 K (kcal/mol): -1877.879668346
Atomization enthalpy at 298.15 K (kcal/mol): -1888.548576364
Atomization free energy at 298.15 K (kcal/mol): -1737.188385492