Molecule SMILES: CC1C2C1C(C)(O)C2=O
Rotational constants A, B, C (GHz): 2.26408, 1.54851, 1.3537
Dipole moment mu (Debye): 2.4844
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1073.9983
Zero-point vibrational energy (Hartree): 0.157059
Internal energy at 0 K (Hartree): -423.015712
Internal energy at 298.15 K (Hartree): -423.006523
Enthalpy at 298.15 K (Hartree): -423.005578
Free energy at 298.15 K (Hartree): -423.049074
Heat capacity at 298.15 K (cal/mol K): 34.898
Atomization energy at 0 K (kcal/mol): -1855.1801577801
Atomization energy at 298.15 K (kcal/mol): -1866.3008722781
Atomization enthalpy at 298.15 K (kcal/mol): -1876.9691527871
Atomization free energy at 298.15 K (kcal/mol): -1726.6041911891