Molecule SMILES: N#CC1OCCN2CC12
Rotational constants A, B, C (GHz): 3.15139, 1.4262, 1.10158
Dipole moment mu (Debye): 3.8177
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1083.5723
Zero-point vibrational energy (Hartree): 0.137936
Internal energy at 0 K (Hartree): -417.98067
Internal energy at 298.15 K (Hartree): -417.973109
Enthalpy at 298.15 K (Hartree): -417.972164
Free energy at 298.15 K (Hartree): -418.012935
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1672.658497477
Atomization energy at 298.15 K (kcal/mol): -1683.02306363
Atomization enthalpy at 298.15 K (kcal/mol): -1692.505352129
Atomization free energy at 298.15 K (kcal/mol): -1556.404925119