Molecule SMILES: CC(O)C1C2C3CC2N13
Rotational constants A, B, C (GHz): 4.15061, 1.10734, 1.01531
Dipole moment mu (Debye): 2.6448
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1239.8148
Zero-point vibrational energy (Hartree): 0.170394
Internal energy at 0 K (Hartree): -403.042506
Internal energy at 298.15 K (Hartree): -403.034197
Enthalpy at 298.15 K (Hartree): -403.033253
Free energy at 298.15 K (Hartree): -403.075521
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1859.7226954311
Atomization energy at 298.15 K (kcal/mol): -1872.284170593
Atomization enthalpy at 298.15 K (kcal/mol): -1883.546074616
Atomization free energy at 298.15 K (kcal/mol): -1724.191419084