Molecule SMILES: CC1C(=O)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.28616, 1.3041, 1.13975
Dipole moment mu (Debye): 2.9918
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1181.8677
Zero-point vibrational energy (Hartree): 0.155635
Internal energy at 0 K (Hartree): -423.052814
Internal energy at 298.15 K (Hartree): -423.043087
Enthalpy at 298.15 K (Hartree): -423.042143
Free energy at 298.15 K (Hartree): -423.087693
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1878.4619966981
Atomization energy at 298.15 K (kcal/mol): -1889.245111354
Atomization enthalpy at 298.15 K (kcal/mol): -1899.914019372
Atomization free energy at 298.15 K (kcal/mol): -1750.83796126