Molecule SMILES: CN(CCO)C(=O)OC
Rotational constants A, B, C (GHz): 3.07386, 0.94917, 0.83336
Dipole moment mu (Debye): 1.4485
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1456.0118
Zero-point vibrational energy (Hartree): 0.168916
Internal energy at 0 K (Hartree): -477.451572
Internal energy at 298.15 K (Hartree): -477.440497
Enthalpy at 298.15 K (Hartree): -477.439553
Free energy at 298.15 K (Hartree): -477.489092
Heat capacity at 298.15 K (cal/mol K): 37.154
Atomization energy at 0 K (kcal/mol): -1843.063586499
Atomization energy at 298.15 K (kcal/mol): -1853.888116749
Atomization enthalpy at 298.15 K (kcal/mol): -1865.150020772
Atomization free energy at 298.15 K (kcal/mol): -1709.8471908531