Molecule SMILES: NC(=O)C(CO)CCO
Rotational constants A, B, C (GHz): 1.62222, 1.154, 0.77891
Dipole moment mu (Debye): 2.0307
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1503.8729
Zero-point vibrational energy (Hartree): 0.168869
Internal energy at 0 K (Hartree): -477.444187
Internal energy at 298.15 K (Hartree): -477.432959
Enthalpy at 298.15 K (Hartree): -477.432015
Free energy at 298.15 K (Hartree): -477.481939
Heat capacity at 298.15 K (cal/mol K): 38.76
Atomization energy at 0 K (kcal/mol): -1838.4294325341
Atomization energy at 298.15 K (kcal/mol): -1849.157953907
Atomization enthalpy at 298.15 K (kcal/mol): -1860.41985793
Atomization free energy at 298.15 K (kcal/mol): -1705.358618976