Molecule SMILES: CC12NC(=N)C1(O)C2N
Rotational constants A, B, C (GHz): 2.40791, 1.53974, 1.2023
Dipole moment mu (Debye): 2.2627
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1094.0633
Zero-point vibrational energy (Hartree): 0.146589
Internal energy at 0 K (Hartree): -435.21545
Internal energy at 298.15 K (Hartree): -435.205916
Enthalpy at 298.15 K (Hartree): -435.204972
Free energy at 298.15 K (Hartree): -435.249332
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1671.038269239
Atomization energy at 298.15 K (kcal/mol): -1681.05268537
Atomization enthalpy at 298.15 K (kcal/mol): -1691.128597383
Atomization free energy at 298.15 K (kcal/mol): -1548.805791129