Molecule SMILES: CC(O)C1C2C3CN1C23
Rotational constants A, B, C (GHz): 3.24832, 1.38942, 1.33006
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1063.6529
Zero-point vibrational energy (Hartree): 0.171392
Internal energy at 0 K (Hartree): -403.06235
Internal energy at 298.15 K (Hartree): -403.054223
Enthalpy at 298.15 K (Hartree): -403.053279
Free energy at 298.15 K (Hartree): -403.094818
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1872.174984027
Atomization energy at 298.15 K (kcal/mol): -1884.850665827
Atomization enthalpy at 298.15 K (kcal/mol): -1896.11256985
Atomization free energy at 298.15 K (kcal/mol): -1736.300460257