Molecule SMILES: CC1NC(=N)C(=O)C1O
Rotational constants A, B, C (GHz): 2.30362, 1.68578, 1.12176
Dipole moment mu (Debye): 2.5787
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1084.9328
Zero-point vibrational energy (Hartree): 0.136289
Internal energy at 0 K (Hartree): -455.176004
Internal energy at 298.15 K (Hartree): -455.16737
Enthalpy at 298.15 K (Hartree): -455.166426
Free energy at 298.15 K (Hartree): -455.209188
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1658.55648772
Atomization energy at 298.15 K (kcal/mol): -1668.247109207
Atomization enthalpy at 298.15 K (kcal/mol): -1677.730025215
Atomization free energy at 298.15 K (kcal/mol): -1542.623572461