Molecule SMILES: COC(=O)NCC(C)O
Rotational constants A, B, C (GHz): 4.22378, 0.70353, 0.63559
Dipole moment mu (Debye): 2.576
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1793.3031
Zero-point vibrational energy (Hartree): 0.168688
Internal energy at 0 K (Hartree): -477.466329
Internal energy at 298.15 K (Hartree): -477.455359
Enthalpy at 298.15 K (Hartree): -477.454414
Free energy at 298.15 K (Hartree): -477.503965
Heat capacity at 298.15 K (cal/mol K): 37.674
Atomization energy at 0 K (kcal/mol): -1852.323736812
Atomization energy at 298.15 K (kcal/mol): -1863.214155507
Atomization enthalpy at 298.15 K (kcal/mol): -1874.475432021
Atomization free energy at 298.15 K (kcal/mol): -1719.1801322101