Molecule SMILES: CC(N)C(=O)OCCO
Rotational constants A, B, C (GHz): 3.21325, 0.78403, 0.71866
Dipole moment mu (Debye): 1.0023
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1645.9574
Zero-point vibrational energy (Hartree): 0.1691
Internal energy at 0 K (Hartree): -477.446817
Internal energy at 298.15 K (Hartree): -477.435991
Enthalpy at 298.15 K (Hartree): -477.435047
Free energy at 298.15 K (Hartree): -477.484253
Heat capacity at 298.15 K (cal/mol K): 37.522
Atomization energy at 0 K (kcal/mol): -1840.0797812041
Atomization energy at 298.15 K (kcal/mol): -1851.060561195
Atomization enthalpy at 298.15 K (kcal/mol): -1862.322465218
Atomization free energy at 298.15 K (kcal/mol): -1706.810674802