Molecule SMILES: CC(=O)C1COC(=N)N1
Rotational constants A, B, C (GHz): 3.20054, 1.2333, 1.02589
Dipole moment mu (Debye): 5.2241
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1179.5034
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -455.182806
Internal energy at 298.15 K (Hartree): -455.174114
Enthalpy at 298.15 K (Hartree): -455.17317
Free energy at 298.15 K (Hartree): -455.217133
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1662.8248039381
Atomization energy at 298.15 K (kcal/mol): -1672.479029903
Atomization enthalpy at 298.15 K (kcal/mol): -1681.961945911
Atomization free energy at 298.15 K (kcal/mol): -1547.6091314661