Molecule SMILES: COC(=O)CNCCO
Rotational constants A, B, C (GHz): 5.37163, 0.61621, 0.58944
Dipole moment mu (Debye): 3.3652
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1896.6039
Zero-point vibrational energy (Hartree): 0.16969
Internal energy at 0 K (Hartree): -477.437127
Internal energy at 298.15 K (Hartree): -477.426572
Enthalpy at 298.15 K (Hartree): -477.425628
Free energy at 298.15 K (Hartree): -477.474526
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -1833.999218994
Atomization energy at 298.15 K (kcal/mol): -1845.150053924
Atomization enthalpy at 298.15 K (kcal/mol): -1856.411957947
Atomization free energy at 298.15 K (kcal/mol): -1700.706894759