Molecule SMILES: OC1CC1(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.90161, 1.24617, 1.09193
Dipole moment mu (Debye): 1.8818
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1172.0816
Zero-point vibrational energy (Hartree): 0.156557
Internal energy at 0 K (Hartree): -460.115438
Internal energy at 298.15 K (Hartree): -460.106128
Enthalpy at 298.15 K (Hartree): -460.105184
Free energy at 298.15 K (Hartree): -460.149258
Heat capacity at 298.15 K (cal/mol K): 36.284
Atomization energy at 0 K (kcal/mol): -1781.0832675511
Atomization energy at 298.15 K (kcal/mol): -1792.127425951
Atomization enthalpy at 298.15 K (kcal/mol): -1802.796333969
Atomization free energy at 298.15 K (kcal/mol): -1652.53867641