Molecule SMILES: O=C1NCC23CC12CO3
Rotational constants A, B, C (GHz): 2.89341, 1.75692, 1.44133
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 922.1659
Zero-point vibrational energy (Hartree): 0.126351
Internal energy at 0 K (Hartree): -437.861406
Internal energy at 298.15 K (Hartree): -437.854439
Enthalpy at 298.15 K (Hartree): -437.853495
Free energy at 298.15 K (Hartree): -437.892686
Heat capacity at 298.15 K (cal/mol K): 27.494
Atomization energy at 0 K (kcal/mol): -1610.090202596
Atomization energy at 298.15 K (kcal/mol): -1619.9389563511
Atomization enthalpy at 298.15 K (kcal/mol): -1628.828876354
Atomization free energy at 298.15 K (kcal/mol): -1499.9560980061