Molecule SMILES: CC1C2CCCC1C2=O
Rotational constants A, B, C (GHz): 2.19907, 1.66912, 1.45527
Dipole moment mu (Debye): 3.0251
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1053.808
Zero-point vibrational energy (Hartree): 0.184807
Internal energy at 0 K (Hartree): -387.112743
Internal energy at 298.15 K (Hartree): -387.104665
Enthalpy at 298.15 K (Hartree): -387.103721
Free energy at 298.15 K (Hartree): -387.144976
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -2052.4012164081
Atomization energy at 298.15 K (kcal/mol): -2065.9968264021
Atomization enthalpy at 298.15 K (kcal/mol): -2077.85172643
Atomization free energy at 298.15 K (kcal/mol): -1910.0018540561