Molecule SMILES: OC1C2CC1(O)C(=O)N2
Rotational constants A, B, C (GHz): 2.69283, 1.72375, 1.32424
Dipole moment mu (Debye): 2.04
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 958.4395
Zero-point vibrational energy (Hartree): 0.124708
Internal energy at 0 K (Hartree): -475.026105
Internal energy at 298.15 K (Hartree): -475.018322
Enthalpy at 298.15 K (Hartree): -475.017378
Free energy at 298.15 K (Hartree): -475.057885
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1576.7644546241
Atomization energy at 298.15 K (kcal/mol): -1586.100533526
Atomization enthalpy at 298.15 K (kcal/mol): -1594.990453529
Atomization free energy at 298.15 K (kcal/mol): -1466.688080862