Molecule SMILES: CCC1C2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.73175, 1.20688, 1.04253
Dipole moment mu (Debye): 1.9203
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1235.104
Zero-point vibrational energy (Hartree): 0.157686
Internal energy at 0 K (Hartree): -422.994278
Internal energy at 298.15 K (Hartree): -422.985064
Enthalpy at 298.15 K (Hartree): -422.984119
Free energy at 298.15 K (Hartree): -423.028685
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1841.7301298741
Atomization energy at 298.15 K (kcal/mol): -1852.8351566471
Atomization enthalpy at 298.15 K (kcal/mol): -1863.5034371561
Atomization free energy at 298.15 K (kcal/mol): -1713.8099101881