Molecule SMILES: OC1C2C(O)C1C21CC1
Rotational constants A, B, C (GHz): 3.29734, 1.34704, 1.09928
Dipole moment mu (Debye): 2.7187
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1128.6568
Zero-point vibrational energy (Hartree): 0.159548
Internal energy at 0 K (Hartree): -422.947942
Internal energy at 298.15 K (Hartree): -422.940111
Enthalpy at 298.15 K (Hartree): -422.939167
Free energy at 298.15 K (Hartree): -422.979698
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1812.6538728501
Atomization energy at 298.15 K (kcal/mol): -1824.62674457
Atomization enthalpy at 298.15 K (kcal/mol): -1835.295652588
Atomization free energy at 298.15 K (kcal/mol): -1683.070126805