Molecule SMILES: COC(=O)NCCO
Rotational constants A, B, C (GHz): 5.2408, 0.94546, 0.84452
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1350.7915
Zero-point vibrational energy (Hartree): 0.140927
Internal energy at 0 K (Hartree): -438.171321
Internal energy at 298.15 K (Hartree): -438.161706
Enthalpy at 298.15 K (Hartree): -438.160762
Free energy at 298.15 K (Hartree): -438.207397
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1571.394232602
Atomization energy at 298.15 K (kcal/mol): -1580.468640251
Atomization enthalpy at 298.15 K (kcal/mol): -1589.952183768
Atomization free energy at 298.15 K (kcal/mol): -1459.7697941371