Molecule SMILES: CC1(CC1C=O)C=O
Rotational constants A, B, C (GHz): 3.90339, 1.19551, 1.18188
Dipole moment mu (Debye): 2.8753
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1065.269
Zero-point vibrational energy (Hartree): 0.127793
Internal energy at 0 K (Hartree): -383.753749
Internal energy at 298.15 K (Hartree): -383.745346
Enthalpy at 298.15 K (Hartree): -383.744402
Free energy at 298.15 K (Hartree): -383.786831
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1594.9866884751
Atomization energy at 298.15 K (kcal/mol): -1603.934339306
Atomization enthalpy at 298.15 K (kcal/mol): -1612.824886818
Atomization free energy at 298.15 K (kcal/mol): -1488.7330995411