Molecule SMILES: NC(=O)NC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.13347, 1.07391, 0.8441
Dipole moment mu (Debye): 5.5352
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1303.9233
Zero-point vibrational energy (Hartree): 0.112015
Internal energy at 0 K (Hartree): -491.11924
Internal energy at 298.15 K (Hartree): -491.110408
Enthalpy at 298.15 K (Hartree): -491.109463
Free energy at 298.15 K (Hartree): -491.153904
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1486.603333995
Atomization energy at 298.15 K (kcal/mol): -1494.391975703
Atomization enthalpy at 298.15 K (kcal/mol): -1502.688272192
Atomization free energy at 298.15 K (kcal/mol): -1384.714070156