Molecule SMILES: CC(O)C1CC=CC1=O
Rotational constants A, B, C (GHz): 2.66233, 1.39447, 1.13273
Dipole moment mu (Debye): 2.8991
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1144.6684
Zero-point vibrational energy (Hartree): 0.159173
Internal energy at 0 K (Hartree): -423.066588
Internal energy at 298.15 K (Hartree): -423.057831
Enthalpy at 298.15 K (Hartree): -423.056887
Free energy at 298.15 K (Hartree): -423.100255
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -1887.1053056641
Atomization energy at 298.15 K (kcal/mol): -1898.4971040501
Atomization enthalpy at 298.15 K (kcal/mol): -1909.166012068
Atomization free energy at 298.15 K (kcal/mol): -1758.720729318