Molecule SMILES: Cc1c(nco1)C(=O)C
Rotational constants A, B, C (GHz): 2.6849, 1.52169, 0.98301
Dipole moment mu (Debye): 2.2781
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1155.8082
Zero-point vibrational energy (Hartree): 0.123349
Internal energy at 0 K (Hartree): -437.954352
Internal energy at 298.15 K (Hartree): -437.945699
Enthalpy at 298.15 K (Hartree): -437.944755
Free energy at 298.15 K (Hartree): -437.988205
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1668.41465411
Atomization energy at 298.15 K (kcal/mol): -1677.205427691
Atomization enthalpy at 298.15 K (kcal/mol): -1686.095347694
Atomization free energy at 298.15 K (kcal/mol): -1559.8951301771