Molecule SMILES: OC1C2CCC2OC1=O
Rotational constants A, B, C (GHz): 2.67302, 1.70705, 1.25241
Dipole moment mu (Debye): 3.2654
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1005.7935
Zero-point vibrational energy (Hartree): 0.137354
Internal energy at 0 K (Hartree): -458.994475
Internal energy at 298.15 K (Hartree): -458.986983
Enthalpy at 298.15 K (Hartree): -458.986039
Free energy at 298.15 K (Hartree): -459.026682
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1705.5205162981
Atomization energy at 298.15 K (kcal/mol): -1715.928380572
Atomization enthalpy at 298.15 K (kcal/mol): -1725.41129658
Atomization free energy at 298.15 K (kcal/mol): -1589.334714912