Molecule SMILES: OC12CCC1OC=NC2
Rotational constants A, B, C (GHz): 2.53159, 1.82653, 1.37756
Dipole moment mu (Debye): 1.9763
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 974.3742
Zero-point vibrational energy (Hartree): 0.148794
Internal energy at 0 K (Hartree): -439.082153
Internal energy at 298.15 K (Hartree): -439.074357
Enthalpy at 298.15 K (Hartree): -439.073413
Free energy at 298.15 K (Hartree): -439.114459
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1748.2683119051
Atomization energy at 298.15 K (kcal/mol): -1759.3739661871
Atomization enthalpy at 298.15 K (kcal/mol): -1769.4498782
Atomization free energy at 298.15 K (kcal/mol): -1625.4070697771