Molecule SMILES: NC(=O)C1C(O)C1CO
Rotational constants A, B, C (GHz): 2.77235, 1.12928, 1.08377
Dipole moment mu (Debye): 5.5128
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1202.1157
Zero-point vibrational energy (Hartree): 0.147596
Internal energy at 0 K (Hartree): -476.236062
Internal energy at 298.15 K (Hartree): -476.226837
Enthalpy at 298.15 K (Hartree): -476.225893
Free energy at 298.15 K (Hartree): -476.270262
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1708.1717418231
Atomization energy at 298.15 K (kcal/mol): -1718.380058235
Atomization enthalpy at 298.15 K (kcal/mol): -1728.455970248
Atomization free energy at 298.15 K (kcal/mol): -1586.242978069