Molecule SMILES: CC(O)C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.2106, 1.27099, 1.11315
Dipole moment mu (Debye): 2.0167
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1167.8768
Zero-point vibrational energy (Hartree): 0.170413
Internal energy at 0 K (Hartree): -403.043988
Internal energy at 298.15 K (Hartree): -403.035401
Enthalpy at 298.15 K (Hartree): -403.034457
Free energy at 298.15 K (Hartree): -403.077054
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1860.6526637691
Atomization energy at 298.15 K (kcal/mol): -1873.039691429
Atomization enthalpy at 298.15 K (kcal/mol): -1884.301595452
Atomization free energy at 298.15 K (kcal/mol): -1725.153390381