Molecule SMILES: NC(=O)N1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.01082, 1.1303, 0.97078
Dipole moment mu (Debye): 3.6713
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1193.6529
Zero-point vibrational energy (Hartree): 0.13588
Internal energy at 0 K (Hartree): -455.134296
Internal energy at 298.15 K (Hartree): -455.125784
Enthalpy at 298.15 K (Hartree): -455.12484
Free energy at 298.15 K (Hartree): -455.167434
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1632.384342348
Atomization energy at 298.15 K (kcal/mol): -1642.151519933
Atomization enthalpy at 298.15 K (kcal/mol): -1651.634435941
Atomization free energy at 298.15 K (kcal/mol): -1516.422561675