Molecule SMILES: CC(=O)OC(=N)CCO
Rotational constants A, B, C (GHz): 3.23573, 0.81325, 0.72746
Dipole moment mu (Debye): 1.947
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1590.2926
Zero-point vibrational energy (Hartree): 0.144189
Internal energy at 0 K (Hartree): -476.254319
Internal energy at 298.15 K (Hartree): -476.243776
Enthalpy at 298.15 K (Hartree): -476.242832
Free energy at 298.15 K (Hartree): -476.29174
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1719.6281736361
Atomization energy at 298.15 K (kcal/mol): -1729.009433186
Atomization enthalpy at 298.15 K (kcal/mol): -1739.085345199
Atomization free energy at 298.15 K (kcal/mol): -1599.720616371