Molecule SMILES: C1CC(OC1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.10676, 1.62626, 1.18954
Dipole moment mu (Debye): 2.9138
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1085.1546
Zero-point vibrational energy (Hartree): 0.134157
Internal energy at 0 K (Hartree): -458.980842
Internal energy at 298.15 K (Hartree): -458.972121
Enthalpy at 298.15 K (Hartree): -458.971177
Free energy at 298.15 K (Hartree): -459.015174
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1696.9656861011
Atomization energy at 298.15 K (kcal/mol): -1706.602341814
Atomization enthalpy at 298.15 K (kcal/mol): -1716.085257822
Atomization free energy at 298.15 K (kcal/mol): -1582.1133413401