Molecule SMILES: Cc1c(oc(=O)cn1)C
Rotational constants A, B, C (GHz): 2.89746, 1.47274, 0.98836
Dipole moment mu (Debye): 3.8543
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1156.2523
Zero-point vibrational energy (Hartree): 0.123042
Internal energy at 0 K (Hartree): -437.946147
Internal energy at 298.15 K (Hartree): -437.93751
Enthalpy at 298.15 K (Hartree): -437.936566
Free energy at 298.15 K (Hartree): -437.980153
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1663.2659427651
Atomization energy at 298.15 K (kcal/mol): -1672.06675649
Atomization enthalpy at 298.15 K (kcal/mol): -1680.9566764931
Atomization free energy at 298.15 K (kcal/mol): -1554.842427709