Molecule SMILES: CCC1C(O)C1CC
Rotational constants A, B, C (GHz): 3.53552, 1.18865, 1.06997
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1247.2647
Zero-point vibrational energy (Hartree): 0.198828
Internal energy at 0 K (Hartree): -350.195377
Internal energy at 298.15 K (Hartree): -350.185477
Enthalpy at 298.15 K (Hartree): -350.184533
Free energy at 298.15 K (Hartree): -350.230396
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -2007.760226148
Atomization energy at 298.15 K (kcal/mol): -2021.100439979
Atomization enthalpy at 298.15 K (kcal/mol): -2033.548963521
Atomization free energy at 298.15 K (kcal/mol): -1862.865260503