Molecule SMILES: CC1(O)C2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.56344, 1.56199, 1.27005
Dipole moment mu (Debye): 2.207
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1039.2254
Zero-point vibrational energy (Hartree): 0.133738
Internal energy at 0 K (Hartree): -455.100342
Internal energy at 298.15 K (Hartree): -455.091091
Enthalpy at 298.15 K (Hartree): -455.090147
Free energy at 298.15 K (Hartree): -455.133991
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1611.0779017621
Atomization energy at 298.15 K (kcal/mol): -1620.381350196
Atomization enthalpy at 298.15 K (kcal/mol): -1629.864266204
Atomization free energy at 298.15 K (kcal/mol): -1495.436778188