Molecule SMILES: O=C1OC=NC2CC1C2
Rotational constants A, B, C (GHz): 2.78447, 1.86231, 1.35104
Dipole moment mu (Debye): 2.7327
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 935.9274
Zero-point vibrational energy (Hartree): 0.126731
Internal energy at 0 K (Hartree): -437.909723
Internal energy at 298.15 K (Hartree): -437.902854
Enthalpy at 298.15 K (Hartree): -437.90191
Free energy at 298.15 K (Hartree): -437.941102
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1640.409554949
Atomization energy at 298.15 K (kcal/mol): -1650.319804586
Atomization enthalpy at 298.15 K (kcal/mol): -1659.209724589
Atomization free energy at 298.15 K (kcal/mol): -1530.33757375