Molecule SMILES: N=C1OCC1N1CCC1
Rotational constants A, B, C (GHz): 3.45911, 1.1644, 0.91904
Dipole moment mu (Debye): 2.4894
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1270.9022
Zero-point vibrational energy (Hartree): 0.160364
Internal energy at 0 K (Hartree): -419.171768
Internal energy at 298.15 K (Hartree): -419.163509
Enthalpy at 298.15 K (Hartree): -419.162565
Free energy at 298.15 K (Hartree): -419.205431
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1792.231592445
Atomization energy at 298.15 K (kcal/mol): -1803.935262804
Atomization enthalpy at 298.15 K (kcal/mol): -1814.604170822
Atomization free energy at 298.15 K (kcal/mol): -1663.484315897