Molecule SMILES: NC(=O)C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.71386, 0.88728, 0.85281
Dipole moment mu (Debye): 5.0904
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1372.2971
Zero-point vibrational energy (Hartree): 0.146861
Internal energy at 0 K (Hartree): -439.087746
Internal energy at 298.15 K (Hartree): -439.078749
Enthalpy at 298.15 K (Hartree): -439.077805
Free energy at 298.15 K (Hartree): -439.122827
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1751.777969742
Atomization energy at 298.15 K (kcal/mol): -1762.1299857151
Atomization enthalpy at 298.15 K (kcal/mol): -1772.205897728
Atomization free energy at 298.15 K (kcal/mol): -1630.658065089