Molecule SMILES: CCC1OC(=N)NC1=N
Rotational constants A, B, C (GHz): 2.28064, 1.46337, 0.93875
Dipole moment mu (Debye): 0.6791
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1248.1905
Zero-point vibrational energy (Hartree): 0.148805
Internal energy at 0 K (Hartree): -435.313676
Internal energy at 298.15 K (Hartree): -435.30497
Enthalpy at 298.15 K (Hartree): -435.304025
Free energy at 298.15 K (Hartree): -435.347519
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1732.675968273
Atomization energy at 298.15 K (kcal/mol): -1743.209961856
Atomization enthalpy at 298.15 K (kcal/mol): -1753.2852463601
Atomization free energy at 298.15 K (kcal/mol): -1610.419017312