Molecule SMILES: Cc1c(oc(n1)C=O)C
Rotational constants A, B, C (GHz): 3.32702, 1.17078, 0.87544
Dipole moment mu (Debye): 4.0724
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1285.8809
Zero-point vibrational energy (Hartree): 0.122876
Internal energy at 0 K (Hartree): -437.946539
Internal energy at 298.15 K (Hartree): -437.937664
Enthalpy at 298.15 K (Hartree): -437.936719
Free energy at 298.15 K (Hartree): -437.980665
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1663.511926293
Atomization energy at 298.15 K (kcal/mol): -1672.163392876
Atomization enthalpy at 298.15 K (kcal/mol): -1681.05268537
Atomization free energy at 298.15 K (kcal/mol): -1555.163712317