Molecule SMILES: CC1(COC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.3924, 1.48877, 1.32915
Dipole moment mu (Debye): 4.0904
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1045.9161
Zero-point vibrational energy (Hartree): 0.134764
Internal energy at 0 K (Hartree): -458.961506
Internal energy at 298.15 K (Hartree): -458.952962
Enthalpy at 298.15 K (Hartree): -458.952018
Free energy at 298.15 K (Hartree): -458.995172
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1684.8321720771
Atomization energy at 298.15 K (kcal/mol): -1694.579896883
Atomization enthalpy at 298.15 K (kcal/mol): -1704.062812891
Atomization free energy at 298.15 K (kcal/mol): -1569.5619063221