Molecule SMILES: CC1CCC2(O)CC2C1
Rotational constants A, B, C (GHz): 3.13612, 1.17938, 1.01641
Dipole moment mu (Debye): 1.2172
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1283.652
Zero-point vibrational energy (Hartree): 0.20688
Internal energy at 0 K (Hartree): -388.300548
Internal energy at 298.15 K (Hartree): -388.291667
Enthalpy at 298.15 K (Hartree): -388.290723
Free energy at 298.15 K (Hartree): -388.33342
Heat capacity at 298.15 K (cal/mol K): 35.942
Atomization energy at 0 K (kcal/mol): -2169.907924239
Atomization energy at 298.15 K (kcal/mol): -2184.7767499941
Atomization enthalpy at 298.15 K (kcal/mol): -2197.817642032
Atomization free energy at 298.15 K (kcal/mol): -2014.538578366