Molecule SMILES: OC1CC2C(O)CC12
Rotational constants A, B, C (GHz): 2.84021, 2.14829, 2.03413
Dipole moment mu (Debye): 2.5037
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 797.4709
Zero-point vibrational energy (Hartree): 0.155151
Internal energy at 0 K (Hartree): -384.90525
Internal energy at 298.15 K (Hartree): -384.898223
Enthalpy at 298.15 K (Hartree): -384.897279
Free energy at 298.15 K (Hartree): -384.935984
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1689.7123095701
Atomization energy at 298.15 K (kcal/mol): -1701.300518273
Atomization enthalpy at 298.15 K (kcal/mol): -1711.377057795
Atomization free energy at 298.15 K (kcal/mol): -1568.614367732