Molecule SMILES: COC(=O)NCCCO
Rotational constants A, B, C (GHz): 5.20848, 0.53764, 0.53217
Dipole moment mu (Debye): 1.9319
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 2108.3228
Zero-point vibrational energy (Hartree): 0.169156
Internal energy at 0 K (Hartree): -477.456853
Internal energy at 298.15 K (Hartree): -477.445731
Enthalpy at 298.15 K (Hartree): -477.444786
Free energy at 298.15 K (Hartree): -477.495513
Heat capacity at 298.15 K (cal/mol K): 37.111
Atomization energy at 0 K (kcal/mol): -1846.3774615281
Atomization energy at 298.15 K (kcal/mol): -1857.172498855
Atomization enthalpy at 298.15 K (kcal/mol): -1868.433775369
Atomization free energy at 298.15 K (kcal/mol): -1713.876426142