Molecule SMILES: CC1CC(C=O)C11CO1
Rotational constants A, B, C (GHz): 2.23543, 1.42751, 1.08647
Dipole moment mu (Debye): 1.329
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1181.1412
Zero-point vibrational energy (Hartree): 0.157061
Internal energy at 0 K (Hartree): -423.00647
Internal energy at 298.15 K (Hartree): -422.997443
Enthalpy at 298.15 K (Hartree): -422.996499
Free energy at 298.15 K (Hartree): -423.040846
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1849.380719602
Atomization energy at 298.15 K (kcal/mol): -1860.603090558
Atomization enthalpy at 298.15 K (kcal/mol): -1871.271998576
Atomization free energy at 298.15 K (kcal/mol): -1721.441047137