Molecule SMILES: CC1(C=O)C2OC1C2O
Rotational constants A, B, C (GHz): 2.25058, 1.9496, 1.25087
Dipole moment mu (Debye): 1.117
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1003.2263
Zero-point vibrational energy (Hartree): 0.13299
Internal energy at 0 K (Hartree): -458.890107
Internal energy at 298.15 K (Hartree): -458.881616
Enthalpy at 298.15 K (Hartree): -458.880672
Free energy at 298.15 K (Hartree): -458.922926
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1640.0286569861
Atomization energy at 298.15 K (kcal/mol): -1649.8096397691
Atomization enthalpy at 298.15 K (kcal/mol): -1659.2925557771
Atomization free energy at 298.15 K (kcal/mol): -1524.226891108