Molecule SMILES: CCc1cc(=O)onc1
Rotational constants A, B, C (GHz): 3.37165, 1.13719, 0.90828
Dipole moment mu (Debye): 5.8904
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1266.5471
Zero-point vibrational energy (Hartree): 0.123907
Internal energy at 0 K (Hartree): -437.900406
Internal energy at 298.15 K (Hartree): -437.89225
Enthalpy at 298.15 K (Hartree): -437.891306
Free energy at 298.15 K (Hartree): -437.933794
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1634.563053596
Atomization energy at 298.15 K (kcal/mol): -1643.6656991501
Atomization enthalpy at 298.15 K (kcal/mol): -1652.555619153
Atomization free energy at 298.15 K (kcal/mol): -1525.751737978