Molecule SMILES: N#CC1OCC1N1CC1
Rotational constants A, B, C (GHz): 2.38492, 1.48375, 1.01222
Dipole moment mu (Debye): 5.2379
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1163.7794
Zero-point vibrational energy (Hartree): 0.135913
Internal energy at 0 K (Hartree): -417.954292
Internal energy at 298.15 K (Hartree): -417.945925
Enthalpy at 298.15 K (Hartree): -417.944981
Free energy at 298.15 K (Hartree): -417.988421
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1656.1060650751
Atomization energy at 298.15 K (kcal/mol): -1665.964858974
Atomization enthalpy at 298.15 K (kcal/mol): -1675.447774982
Atomization free energy at 298.15 K (kcal/mol): -1541.022169493