Molecule SMILES: N#CC1NCC11CCO1
Rotational constants A, B, C (GHz): 2.41112, 1.55084, 1.12333
Dipole moment mu (Debye): 3.6593
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1097.161
Zero-point vibrational energy (Hartree): 0.136909
Internal energy at 0 K (Hartree): -417.974715
Internal energy at 298.15 K (Hartree): -417.966654
Enthalpy at 298.15 K (Hartree): -417.965709
Free energy at 298.15 K (Hartree): -418.007847
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1668.921681382
Atomization energy at 298.15 K (kcal/mol): -1678.972493035
Atomization enthalpy at 298.15 K (kcal/mol): -1688.454781534
Atomization free energy at 298.15 K (kcal/mol): -1553.212159327