Molecule SMILES: CC1NC(=N)C1(O)C=O
Rotational constants A, B, C (GHz): 1.85921, 1.65223, 1.36482
Dipole moment mu (Debye): 3.4608
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1066.9247
Zero-point vibrational energy (Hartree): 0.1336
Internal energy at 0 K (Hartree): -455.143303
Internal energy at 298.15 K (Hartree): -455.133882
Enthalpy at 298.15 K (Hartree): -455.132938
Free energy at 298.15 K (Hartree): -455.177461
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1638.036315911
Atomization energy at 298.15 K (kcal/mol): -1647.2330878151
Atomization enthalpy at 298.15 K (kcal/mol): -1656.716003823
Atomization free energy at 298.15 K (kcal/mol): -1522.714594418