Molecule SMILES: CC1CNC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.89712, 1.42657, 0.99954
Dipole moment mu (Debye): 6.8925
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1144.8156
Zero-point vibrational energy (Hartree): 0.124767
Internal energy at 0 K (Hartree): -475.089044
Internal energy at 298.15 K (Hartree): -475.080789
Enthalpy at 298.15 K (Hartree): -475.079845
Free energy at 298.15 K (Hartree): -475.12218
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1616.2592435751
Atomization energy at 298.15 K (kcal/mol): -1625.299138229
Atomization enthalpy at 298.15 K (kcal/mol): -1634.189058232
Atomization free energy at 298.15 K (kcal/mol): -1507.033772017