Molecule SMILES: NC(=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.52201, 1.59082, 1.34265
Dipole moment mu (Debye): 4.2598
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 930.1919
Zero-point vibrational energy (Hartree): 0.117669
Internal energy at 0 K (Hartree): -436.939646
Internal energy at 298.15 K (Hartree): -436.931411
Enthalpy at 298.15 K (Hartree): -436.930467
Free energy at 298.15 K (Hartree): -436.9729
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1426.358704941
Atomization energy at 298.15 K (kcal/mol): -1434.5219695221
Atomization enthalpy at 298.15 K (kcal/mol): -1442.819521029
Atomization free energy at 298.15 K (kcal/mol): -1326.33439785