Molecule SMILES: CC1OC(=O)OC1C=O
Rotational constants A, B, C (GHz): 2.2877, 1.67241, 1.18383
Dipole moment mu (Debye): 6.3664
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1042.5787
Zero-point vibrational energy (Hartree): 0.111395
Internal energy at 0 K (Hartree): -494.955564
Internal energy at 298.15 K (Hartree): -494.94742
Enthalpy at 298.15 K (Hartree): -494.946476
Free energy at 298.15 K (Hartree): -494.989087
Heat capacity at 298.15 K (cal/mol K): 28.83
Atomization energy at 0 K (kcal/mol): -1544.7702807501
Atomization energy at 298.15 K (kcal/mol): -1552.9912761591
Atomization enthalpy at 298.15 K (kcal/mol): -1561.2882001571
Atomization free energy at 298.15 K (kcal/mol): -1442.525219308