Molecule SMILES: N#CC1OCCC2NC12
Rotational constants A, B, C (GHz): 3.10446, 1.42449, 1.0907
Dipole moment mu (Debye): 5.788
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1093.6394
Zero-point vibrational energy (Hartree): 0.138374
Internal energy at 0 K (Hartree): -417.99046
Internal energy at 298.15 K (Hartree): -417.982926
Enthalpy at 298.15 K (Hartree): -417.981981
Free energy at 298.15 K (Hartree): -418.022663
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1678.801810587
Atomization energy at 298.15 K (kcal/mol): -1689.183319483
Atomization enthalpy at 298.15 K (kcal/mol): -1698.665607982
Atomization free energy at 298.15 K (kcal/mol): -1562.509332671