Molecule SMILES: CC1(CC(=O)C1)CC=O
Rotational constants A, B, C (GHz): 4.04152, 0.85345, 0.82404
Dipole moment mu (Debye): 0.5769
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1416.0235
Zero-point vibrational energy (Hartree): 0.155445
Internal energy at 0 K (Hartree): -423.046957
Internal energy at 298.15 K (Hartree): -423.037424
Enthalpy at 298.15 K (Hartree): -423.03648
Free energy at 298.15 K (Hartree): -423.082407
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1874.7866764851
Atomization energy at 298.15 K (kcal/mol): -1885.691527887
Atomization enthalpy at 298.15 K (kcal/mol): -1896.360435905
Atomization free energy at 298.15 K (kcal/mol): -1747.520948686