Molecule SMILES: CC(=O)C1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.092, 1.52581, 1.18276
Dipole moment mu (Debye): 3.2894
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1144.654
Zero-point vibrational energy (Hartree): 0.156394
Internal energy at 0 K (Hartree): -423.045794
Internal energy at 298.15 K (Hartree): -423.036153
Enthalpy at 298.15 K (Hartree): -423.035209
Free energy at 298.15 K (Hartree): -423.081107
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1874.0568835181
Atomization energy at 298.15 K (kcal/mol): -1884.893963948
Atomization enthalpy at 298.15 K (kcal/mol): -1895.562871966
Atomization free energy at 298.15 K (kcal/mol): -1746.7051869861