Molecule SMILES: CC1CC(=O)C1(C)C=O
Rotational constants A, B, C (GHz): 1.7763, 1.59055, 1.37433
Dipole moment mu (Debye): 2.3473
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1113.4417
Zero-point vibrational energy (Hartree): 0.155796
Internal energy at 0 K (Hartree): -423.052928
Internal energy at 298.15 K (Hartree): -423.04316
Enthalpy at 298.15 K (Hartree): -423.042216
Free energy at 298.15 K (Hartree): -423.087805
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -1878.5335327241
Atomization energy at 298.15 K (kcal/mol): -1889.290919511
Atomization enthalpy at 298.15 K (kcal/mol): -1899.959827529
Atomization free energy at 298.15 K (kcal/mol): -1750.908242268