Molecule SMILES: CCC12CC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.9453, 1.26738, 1.01645
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1218.9429
Zero-point vibrational energy (Hartree): 0.157757
Internal energy at 0 K (Hartree): -423.018878
Internal energy at 298.15 K (Hartree): -423.009607
Enthalpy at 298.15 K (Hartree): -423.008663
Free energy at 298.15 K (Hartree): -423.053151
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1857.166851274
Atomization energy at 298.15 K (kcal/mol): -1868.2361100341
Atomization enthalpy at 298.15 K (kcal/mol): -1878.9050180521
Atomization free energy at 298.15 K (kcal/mol): -1729.1625453821