Molecule SMILES: CC1CNC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 2.93047, 1.43008, 0.99562
Dipole moment mu (Debye): 5.2243
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1161.4156
Zero-point vibrational energy (Hartree): 0.137483
Internal energy at 0 K (Hartree): -455.194618
Internal energy at 298.15 K (Hartree): -455.186369
Enthalpy at 298.15 K (Hartree): -455.185425
Free energy at 298.15 K (Hartree): -455.22762
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1670.236940246
Atomization energy at 298.15 K (kcal/mol): -1680.1691526981
Atomization enthalpy at 298.15 K (kcal/mol): -1689.652068706
Atomization free energy at 298.15 K (kcal/mol): -1554.189818349