Molecule SMILES: NC(=O)C(CO)C1CO1
Rotational constants A, B, C (GHz): 2.16728, 1.3273, 0.88768
Dipole moment mu (Debye): 3.3429
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1285.0628
Zero-point vibrational energy (Hartree): 0.146485
Internal energy at 0 K (Hartree): -476.224929
Internal energy at 298.15 K (Hartree): -476.215329
Enthalpy at 298.15 K (Hartree): -476.214385
Free energy at 298.15 K (Hartree): -476.260217
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -1701.185684126
Atomization energy at 298.15 K (kcal/mol): -1711.158684663
Atomization enthalpy at 298.15 K (kcal/mol): -1721.234596676
Atomization free energy at 298.15 K (kcal/mol): -1579.939650164