Molecule SMILES: CC1N2C(=N)C(O)C12C
Rotational constants A, B, C (GHz): 1.98547, 1.60629, 1.42364
Dipole moment mu (Debye): 3.3028
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1078.814
Zero-point vibrational energy (Hartree): 0.157798
Internal energy at 0 K (Hartree): -419.168276
Internal energy at 298.15 K (Hartree): -419.158946
Enthalpy at 298.15 K (Hartree): -419.158001
Free energy at 298.15 K (Hartree): -419.201826
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1790.040331017
Atomization energy at 298.15 K (kcal/mol): -1801.0719392371
Atomization enthalpy at 298.15 K (kcal/mol): -1811.740219746
Atomization free energy at 298.15 K (kcal/mol): -1661.222145952