Molecule SMILES: CC(O)(CO)CC(N)=O
Rotational constants A, B, C (GHz): 3.37705, 0.92951, 0.87487
Dipole moment mu (Debye): 4.5183
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1382.308
Zero-point vibrational energy (Hartree): 0.168677
Internal energy at 0 K (Hartree): -477.459267
Internal energy at 298.15 K (Hartree): -477.448754
Enthalpy at 298.15 K (Hartree): -477.447809
Free energy at 298.15 K (Hartree): -477.494673
Heat capacity at 298.15 K (cal/mol K): 38.992
Atomization energy at 0 K (kcal/mol): -1847.8922682541
Atomization energy at 298.15 K (kcal/mol): -1859.069458562
Atomization enthalpy at 298.15 K (kcal/mol): -1870.330735076
Atomization free energy at 298.15 K (kcal/mol): -1713.349318582