Molecule SMILES: OC1CC2CC2C(O)C1
Rotational constants A, B, C (GHz): 2.37724, 1.44829, 1.00747
Dipole moment mu (Debye): 1.8749
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1209.3789
Zero-point vibrational energy (Hartree): 0.183884
Internal energy at 0 K (Hartree): -424.221354
Internal energy at 298.15 K (Hartree): -424.212716
Enthalpy at 298.15 K (Hartree): -424.211771
Free energy at 298.15 K (Hartree): -424.254235
Heat capacity at 298.15 K (cal/mol K): 34.305
Atomization energy at 0 K (kcal/mol): -1983.8797436441
Atomization energy at 298.15 K (kcal/mol): -1997.123321089
Atomization enthalpy at 298.15 K (kcal/mol): -2008.977593608
Atomization free energy at 298.15 K (kcal/mol): -1841.6309834521