Molecule SMILES: Cc1c(oc(n1)C)C=O
Rotational constants A, B, C (GHz): 2.31983, 1.47388, 0.91145
Dipole moment mu (Debye): 2.7033
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1243.0093
Zero-point vibrational energy (Hartree): 0.122987
Internal energy at 0 K (Hartree): -437.95156
Internal energy at 298.15 K (Hartree): -437.942715
Enthalpy at 298.15 K (Hartree): -437.941771
Free energy at 298.15 K (Hartree): -437.985599
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1666.662648982
Atomization energy at 298.15 K (kcal/mol): -1675.3329408351
Atomization enthalpy at 298.15 K (kcal/mol): -1684.222860838
Atomization free energy at 298.15 K (kcal/mol): -1558.259841723