Molecule SMILES: CCC12OCC1NC2=N
Rotational constants A, B, C (GHz): 2.26638, 1.72203, 1.23513
Dipole moment mu (Debye): 3.6303
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1086.1069
Zero-point vibrational energy (Hartree): 0.159516
Internal energy at 0 K (Hartree): -419.179427
Internal energy at 298.15 K (Hartree): -419.17086
Enthalpy at 298.15 K (Hartree): -419.169916
Free energy at 298.15 K (Hartree): -419.212529
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1797.037683876
Atomization energy at 298.15 K (kcal/mol): -1808.548081463
Atomization enthalpy at 298.15 K (kcal/mol): -1819.216989481
Atomization free energy at 298.15 K (kcal/mol): -1667.9383747791