Molecule SMILES: N#CCC1CCC2NC12
Rotational constants A, B, C (GHz): 3.94164, 1.02879, 0.89494
Dipole moment mu (Debye): 5.1292
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1296.3888
Zero-point vibrational energy (Hartree): 0.162001
Internal energy at 0 K (Hartree): -382.079941
Internal energy at 298.15 K (Hartree): -382.071911
Enthalpy at 298.15 K (Hartree): -382.070967
Free energy at 298.15 K (Hartree): -382.113017
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1871.2851762651
Atomization energy at 298.15 K (kcal/mol): -1883.1331736941
Atomization enthalpy at 298.15 K (kcal/mol): -1893.802081712
Atomization free energy at 298.15 K (kcal/mol): -1742.4255756061