Molecule SMILES: CN1C(=N)OCOC1=O
Rotational constants A, B, C (GHz): 2.38884, 1.97274, 1.12725
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1014.5681
Zero-point vibrational energy (Hartree): 0.114274
Internal energy at 0 K (Hartree): -491.140616
Internal energy at 298.15 K (Hartree): -491.132772
Enthalpy at 298.15 K (Hartree): -491.131828
Free energy at 298.15 K (Hartree): -491.173389
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1500.016966379
Atomization energy at 298.15 K (kcal/mol): -1508.425586979
Atomization enthalpy at 298.15 K (kcal/mol): -1516.722510977
Atomization free energy at 298.15 K (kcal/mol): -1396.941083021