Molecule SMILES: NC(=O)CCC(O)CO
Rotational constants A, B, C (GHz): 4.667, 0.5965, 0.57903
Dipole moment mu (Debye): 3.4422
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1910.0092
Zero-point vibrational energy (Hartree): 0.169085
Internal energy at 0 K (Hartree): -477.453284
Internal energy at 298.15 K (Hartree): -477.442499
Enthalpy at 298.15 K (Hartree): -477.441555
Free energy at 298.15 K (Hartree): -477.490561
Heat capacity at 298.15 K (cal/mol K): 38.12
Atomization energy at 0 K (kcal/mol): -1844.137881907
Atomization energy at 298.15 K (kcal/mol): -1855.1443897671
Atomization enthalpy at 298.15 K (kcal/mol): -1866.40629379
Atomization free energy at 298.15 K (kcal/mol): -1710.7690015741