Molecule SMILES: NC(=O)C1CC(O)CO1
Rotational constants A, B, C (GHz): 2.8507, 1.36225, 1.15852
Dipole moment mu (Debye): 4.6522
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1105.3637
Zero-point vibrational energy (Hartree): 0.148735
Internal energy at 0 K (Hartree): -476.260774
Internal energy at 298.15 K (Hartree): -476.252187
Enthalpy at 298.15 K (Hartree): -476.251243
Free energy at 298.15 K (Hartree): -476.294738
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1723.6787442311
Atomization energy at 298.15 K (kcal/mol): -1734.287411385
Atomization enthalpy at 298.15 K (kcal/mol): -1744.363323398
Atomization free energy at 298.15 K (kcal/mol): -1601.601888353