Molecule SMILES: N#CC1CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.75474, 1.41018, 1.24395
Dipole moment mu (Debye): 2.9469
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1009.4565
Zero-point vibrational energy (Hartree): 0.139411
Internal energy at 0 K (Hartree): -380.855524
Internal energy at 298.15 K (Hartree): -380.84868
Enthalpy at 298.15 K (Hartree): -380.847736
Free energy at 298.15 K (Hartree): -380.886876
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1730.804108926
Atomization energy at 298.15 K (kcal/mol): -1741.6192265411
Atomization enthalpy at 298.15 K (kcal/mol): -1751.102142549
Atomization free energy at 298.15 K (kcal/mol): -1614.233644523