Molecule SMILES: OC12C3NC(=N)C1OC23
Rotational constants A, B, C (GHz): 3.01794, 1.5708, 1.50968
Dipole moment mu (Debye): 3.107
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 922.4347
Zero-point vibrational energy (Hartree): 0.113941
Internal energy at 0 K (Hartree): -453.889132
Internal energy at 298.15 K (Hartree): -453.882249
Enthalpy at 298.15 K (Hartree): -453.881305
Free energy at 298.15 K (Hartree): -453.92009
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1478.884345786
Atomization energy at 298.15 K (kcal/mol): -1487.896630044
Atomization enthalpy at 298.15 K (kcal/mol): -1496.193554042
Atomization free energy at 298.15 K (kcal/mol): -1374.925557265