Molecule SMILES: NC(=O)C(O)C1CCO1
Rotational constants A, B, C (GHz): 2.48006, 1.41483, 1.13377
Dipole moment mu (Debye): 3.2499
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1119.8668
Zero-point vibrational energy (Hartree): 0.147758
Internal energy at 0 K (Hartree): -476.237801
Internal energy at 298.15 K (Hartree): -476.228951
Enthalpy at 298.15 K (Hartree): -476.228007
Free energy at 298.15 K (Hartree): -476.271909
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1709.262979974
Atomization energy at 298.15 K (kcal/mol): -1719.706612261
Atomization enthalpy at 298.15 K (kcal/mol): -1729.782524274
Atomization free energy at 298.15 K (kcal/mol): -1587.276485392