Molecule SMILES: CCC12CC(C)(O1)C2=O
Rotational constants A, B, C (GHz): 2.82626, 1.31313, 1.12593
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1186.0058
Zero-point vibrational energy (Hartree): 0.156272
Internal energy at 0 K (Hartree): -422.992465
Internal energy at 298.15 K (Hartree): -422.98308
Enthalpy at 298.15 K (Hartree): -422.982136
Free energy at 298.15 K (Hartree): -423.026632
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1840.5924560571
Atomization energy at 298.15 K (kcal/mol): -1851.5901787911
Atomization enthalpy at 298.15 K (kcal/mol): -1862.2590868091
Atomization free energy at 298.15 K (kcal/mol): -1712.5216342111