Molecule SMILES: CC1C2C1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.10604, 1.72323, 1.23365
Dipole moment mu (Debye): 2.6072
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1056.2864
Zero-point vibrational energy (Hartree): 0.135382
Internal energy at 0 K (Hartree): -421.866415
Internal energy at 298.15 K (Hartree): -421.858333
Enthalpy at 298.15 K (Hartree): -421.857388
Free energy at 298.15 K (Hartree): -421.899289
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1761.8375665211
Atomization energy at 298.15 K (kcal/mol): -1771.8758279941
Atomization enthalpy at 298.15 K (kcal/mol): -1781.3581164931
Atomization free energy at 298.15 K (kcal/mol): -1646.3263373101