Molecule SMILES: NC(=O)CC(O)CCO
Rotational constants A, B, C (GHz): 4.29058, 0.64238, 0.58165
Dipole moment mu (Debye): 2.1337
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1853.4318
Zero-point vibrational energy (Hartree): 0.169371
Internal energy at 0 K (Hartree): -477.451396
Internal energy at 298.15 K (Hartree): -477.440791
Enthalpy at 298.15 K (Hartree): -477.439847
Free energy at 298.15 K (Hartree): -477.488038
Heat capacity at 298.15 K (cal/mol K): 37.971
Atomization energy at 0 K (kcal/mol): -1842.953144915
Atomization energy at 298.15 K (kcal/mol): -1854.072604395
Atomization enthalpy at 298.15 K (kcal/mol): -1865.334508418
Atomization free energy at 298.15 K (kcal/mol): -1709.1857963671