Molecule SMILES: NC(=O)C(O)CCCO
Rotational constants A, B, C (GHz): 3.80197, 0.6409, 0.58258
Dipole moment mu (Debye): 4.5723
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1874.9565
Zero-point vibrational energy (Hartree): 0.168806
Internal energy at 0 K (Hartree): -477.451602
Internal energy at 298.15 K (Hartree): -477.4407
Enthalpy at 298.15 K (Hartree): -477.439756
Free energy at 298.15 K (Hartree): -477.488692
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -1843.082411769
Atomization energy at 298.15 K (kcal/mol): -1854.015501076
Atomization enthalpy at 298.15 K (kcal/mol): -1865.277405099
Atomization free energy at 298.15 K (kcal/mol): -1709.596187253