Molecule SMILES: CC1(O)C2OC(N)=NC12
Rotational constants A, B, C (GHz): 3.76458, 1.23356, 1.19496
Dipole moment mu (Debye): 2.5982
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1083.8641
Zero-point vibrational energy (Hartree): 0.135803
Internal energy at 0 K (Hartree): -455.143571
Internal energy at 298.15 K (Hartree): -455.135184
Enthalpy at 298.15 K (Hartree): -455.13424
Free energy at 298.15 K (Hartree): -455.176016
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1638.2044883231
Atomization energy at 298.15 K (kcal/mol): -1648.050104533
Atomization enthalpy at 298.15 K (kcal/mol): -1657.533020541
Atomization free energy at 298.15 K (kcal/mol): -1521.8078439131