Molecule SMILES: NC(=O)C1(O)CN2CC12
Rotational constants A, B, C (GHz): 2.80739, 1.52879, 1.22417
Dipole moment mu (Debye): 2.9756
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1035.745
Zero-point vibrational energy (Hartree): 0.135778
Internal energy at 0 K (Hartree): -455.124221
Internal energy at 298.15 K (Hartree): -455.115814
Enthalpy at 298.15 K (Hartree): -455.11487
Free energy at 298.15 K (Hartree): -455.157129
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1626.062189173
Atomization energy at 298.15 K (kcal/mol): -1635.895255203
Atomization enthalpy at 298.15 K (kcal/mol): -1645.378171211
Atomization free energy at 298.15 K (kcal/mol): -1509.95608143