Molecule SMILES: CC1(O)C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.28311, 1.80796, 1.55362
Dipole moment mu (Debye): 2.1506
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 976.5806
Zero-point vibrational energy (Hartree): 0.15967
Internal energy at 0 K (Hartree): -423.035397
Internal energy at 298.15 K (Hartree): -423.027333
Enthalpy at 298.15 K (Hartree): -423.026389
Free energy at 298.15 K (Hartree): -423.067441
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1867.5326724451
Atomization energy at 298.15 K (kcal/mol): -1879.359334568
Atomization enthalpy at 298.15 K (kcal/mol): -1890.028242586
Atomization free energy at 298.15 K (kcal/mol): -1738.129648992