Molecule SMILES: N=C1NC23CC12OCC3
Rotational constants A, B, C (GHz): 2.91182, 1.68757, 1.51623
Dipole moment mu (Debye): 3.8573
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 938.7936
Zero-point vibrational energy (Hartree): 0.137973
Internal energy at 0 K (Hartree): -417.953374
Internal energy at 298.15 K (Hartree): -417.946325
Enthalpy at 298.15 K (Hartree): -417.945381
Free energy at 298.15 K (Hartree): -417.984659
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1655.530011813
Atomization energy at 298.15 K (kcal/mol): -1666.215862574
Atomization enthalpy at 298.15 K (kcal/mol): -1675.698778582
Atomization free energy at 298.15 K (kcal/mol): -1538.661480635